5991-0052 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

5991-0052 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
5991-0052 Screening compound: propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0052
propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5991-0052

Molecular Formula

C34H35NO5 (C34 H35 NO5)

Compound Name

propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

propan-2-yl 4-[4-(benzyloxy)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CC(C)OC(C(C1c(cc2)ccc2OCc2ccccc2)=C(C)NC(CC(C2)c(cc3)ccc3OC)=C1C2=O)=O

InChI

InChI=1S/C34H35NO5/c1-21(2)40-34(37)31-22(3)35-29-18-26(24-10-14-27(38-4)15-11-24)19-30(36)33(29)32(31)25-12-16-28(17-13-25)39-20-23-8-6-5-7-9-23/h5-17,21,26,32,35H,18-20H2,1-4H3

InChI Key

AFFLKLJYCFCCEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01445633

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

537.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.864

Distribution Coefficient, logD

2.383

Water Solubility, LogSw

-5.81

Polar Surface Area

58.854

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.40

5991-0052 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with 5991-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0052?
Check Price and Availability of 5991-0052, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5991-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0052
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5991-0052 available by request