8013-8268 Screening compound: 4-{(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]-1-propenyl}phenyl 4-methylbenzoate

8013-8268 Screening compound: 4-{(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]-1-propenyl}phenyl 4-methylbenzoate
8013-8268 Screening compound: 4-{(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]-1-propenyl}phenyl 4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8268
4-{(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]-1-propenyl}phenyl 4-methylbenzoate

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

8013-8268

Molecular Formula

C25H17F3N2O3 (C25 H17 F3 N2 O3)

Compound Name

4-{(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]-1-propenyl}phenyl 4-methylbenzoate

IUPAC name

4-[(1E)-2-cyano-2-{[2-(trifluoromethyl)phenyl]carbamoyl}eth-1-en-1-yl]phenyl 4-methylbenzoate

SMILES

Cc(cc1)ccc1C(Oc1ccc(/C=C(/C(Nc2c(C(F)(F)F)cccc2)=O)\C#N)cc1)=O

InChI

InChI=1S/C25H17F3N2O3/c1-16-6-10-18(11-7-16)24(32)33-20-12-8-17(9-13-20)14-19(15-29)23(31)30-22-5-3-2-4-21(22)25(26,27)28/h2-14H,1H3,(H,30,31)

InChI Key

KBICUZVQWRGCBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155171

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.785

Distribution Coefficient, logD

5.783

Water Solubility, LogSw

-5.62

Polar Surface Area

60.066

Acid Dissociation Constant (pKa)

9.70

Base Dissociation Constant (pKb)

-1.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

8013-8268 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 8013-8268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8268?
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What is the minimum amount of 8013-8268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8268
  • 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 8013-8268 available by request