5742-0762 Screening compound: 2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-1,3-dione

5742-0762 Screening compound: 2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-1,3-dione
5742-0762 Screening compound: 2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0762
2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-1,3-dione

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

5742-0762

Molecular Formula

C27H29N3O4 (C27 H29 N3 O4)

Compound Name

2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-1,3-dione

IUPAC name

2-[({2-[4-(3-oxo-13-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]-5-phenylcyclohexane-13-dione

SMILES

O=C(c1c2cccc1)OC2N1CCN(CCNC=C(C(CC(C2)c3ccccc3)=O)C2=O)CC1

InChI

InChI=1S/C27H29N3O4/c31-24-16-20(19-6-2-1-3-7-19)17-25(32)23(24)18-28-10-11-29-12-14-30(15-13-29)26-21-8-4-5-9-22(21)27(33)34-26/h1-9,18,20,26,28H,10-17H2/t20?,26-/m0/s1

InChI Key

DDHUCTIPEVVGCZ-GHZUAHJPSA-N

MDL Number (MFCD)

MFCD03612690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.886

Distribution Coefficient, logD

1.334

Water Solubility, LogSw

-2.81

Polar Surface Area

67.962

Acid Dissociation Constant (pKa)

10.35

Base Dissociation Constant (pKb)

7.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.00

5742-0762 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5742-0762 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0762?
Check Price and Availability of 5742-0762, 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 5742-0762 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0762
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0762
  • 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 5742-0762 available by request