8013-9572 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide

8013-9572 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide
8013-9572 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9572
(E)-3-{3-[(4-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide

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

8013-9572

Molecular Formula

C23H16ClFN2O2 (C23 H16 ClFN2 O2)

Compound Name

(E)-3-{3-[(4-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide

IUPAC name

(2E)-3-{3-[(4-chlorophenyl)methoxy]phenyl}-2-cyano-N-(4-fluorophenyl)prop-2-enamide

SMILES

N#C/C(/C(Nc(cc1)ccc1F)=O)=C\c1cccc(OCc(cc2)ccc2Cl)c1

InChI

InChI=1S/C23H16ClFN2O2/c24-19-6-4-16(5-7-19)15-29-22-3-1-2-17(13-22)12-18(14-26)23(28)27-21-10-8-20(25)9-11-21/h1-13H,15H2,(H,27,28)

InChI Key

KSPWFFOKDSROIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.84

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.561

Distribution Coefficient, logD

5.488

Water Solubility, LogSw

-6.18

Polar Surface Area

47.613

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.35

8013-9572 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-9572 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9572?
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What is the minimum amount of 8013-9572 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9572
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9572
  • 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 8013-9572 available by request