2054-0831 Screening compound: 2-(4-chlorophenyl)-2-oxoethyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate

2054-0831 Screening compound: 2-(4-chlorophenyl)-2-oxoethyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate
2054-0831 Screening compound: 2-(4-chlorophenyl)-2-oxoethyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2054-0831
2-(4-chlorophenyl)-2-oxoethyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate

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

2054-0831

Molecular Formula

C33H22ClNO5 (C33 H22 ClNO5)

Compound Name

2-(4-chlorophenyl)-2-oxoethyl 4-[16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9(14),10,12-hexaen-17-yl]benzoate

IUPAC name

2-(4-chlorophenyl)-2-oxoethyl 4-{1618-dioxo-17-azapentacyclo[6.6.5.0^{27}.0^{914}.0^{1519}]nonadeca-2469(14)1012-hexaen-17-yl}benzoate

SMILES

O=C(COC(c(cc1)ccc1N(C(C(C1C2c3c4cccc3)C4c3c2cccc3)=O)C1=O)=O)c(cc1)ccc1Cl

InChI

InChI=1S/C33H22ClNO5/c34-20-13-9-18(10-14-20)26(36)17-40-33(39)19-11-15-21(16-12-19)35-31(37)29-27-22-5-1-2-6-23(22)28(30(29)32(35)38)25-8-4-3-7-24(25)27/h1-16,27-30H,17H2

InChI Key

DWNJENGKXHTBHU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01156514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.99

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.270

Distribution Coefficient, logD

5.270

Water Solubility, LogSw

-6.11

Polar Surface Area

62.554

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-8.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

15.20

References: we are preparing a list of scientific research reports with 2054-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2054-0831?
Check Price and Availability of 2054-0831, 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 2054-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2054-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2054-0831
  • 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 2054-0831 available by request