8013-9575 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide

8013-9575 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide
8013-9575 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(4-fluorophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9575
(E)-3-{3-[(2-chlorobenzyl)oxy]-4-methoxyphenyl}-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

8013-9575

Molecular Formula

C24H18ClFN2O3 (C24 H18 ClFN2 O3)

Compound Name

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

IUPAC name

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

SMILES

COc(ccc(/C=C(/C(Nc(cc1)ccc1F)=O)\C#N)c1)c1OCc(cccc1)c1Cl

InChI

InChI=1S/C24H18ClFN2O3/c1-30-22-11-6-16(13-23(22)31-15-17-4-2-3-5-21(17)25)12-18(14-27)24(29)28-20-9-7-19(26)8-10-20/h2-13H,15H2,1H3,(H,28,29)

InChI Key

FCQGLPSJBAYQMB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.87

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.991

Distribution Coefficient, logD

4.919

Water Solubility, LogSw

-5.24

Polar Surface Area

55.330

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

8013-9575 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 8013-9575 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9575?
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What is the minimum amount of 8013-9575 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9575
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9575
  • 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 8013-9575 available by request