4693-0603 Screening compound: methyl (5E)-1-(3,4-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

4693-0603 Screening compound: methyl (5E)-1-(3,4-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
4693-0603 Screening compound: methyl (5E)-1-(3,4-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4693-0603
methyl (5E)-1-(3,4-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

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

4693-0603

Molecular Formula

C26H22N2O6 (C26 H22 N2 O6)

Compound Name

methyl (5E)-1-(3,4-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (5E)-1-(34-dimethylphenyl)-2-methyl-5-{[5-(3-nitrophenyl)furan-2-yl]methylidene}-4-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(N(/C1=C/c2ccc(-c3cccc([N+]([O-])=O)c3)o2)c2cc(C)c(C)cc2)=C(C(OC)=O)C1=O

InChI

InChI=1S/C26H22N2O6/c1-15-8-9-19(12-16(15)2)27-17(3)24(26(30)33-4)25(29)22(27)14-21-10-11-23(34-21)18-6-5-7-20(13-18)28(31)32/h5-14H,1-4H3

InChI Key

QXEQWYJXHMZSCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02615009

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.086

Distribution Coefficient, logD

6.056

Water Solubility, LogSw

-5.61

Polar Surface Area

76.363

Acid Dissociation Constant (pKa)

26.55

Base Dissociation Constant (pKb)

6.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

4693-0603 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 4693-0603 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4693-0603?
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What is the minimum amount of 4693-0603 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4693-0603
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4693-0603
  • 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 4693-0603 available by request