4031-2980 Screening compound: methyl (5Z)-5-{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

4031-2980 Screening compound: methyl (5Z)-5-{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
4031-2980 Screening compound: methyl (5Z)-5-{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4031-2980
methyl (5Z)-5-{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-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

4031-2980

Molecular Formula

C21H22N2O4 (C21 H22 N2 O4)

Compound Name

methyl (5Z)-5-{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (5Z)-5-{[1-(4-methoxyphenyl)-25-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

Cc1cc(/C=C2\NC(C)=C(C(OC)=O)C2=O)c(C)n1-c(cc1)ccc1OC

InChI

InChI=1S/C21H22N2O4/c1-12-10-15(11-18-20(24)19(13(2)22-18)21(25)27-5)14(3)23(12)16-6-8-17(26-4)9-7-16/h6-11,22H,1-5H3

InChI Key

ZCEQYVGXLODPSN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02218653

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.216

Distribution Coefficient, logD

3.149

Water Solubility, LogSw

-3.44

Polar Surface Area

55.693

Acid Dissociation Constant (pKa)

8.18

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

4031-2980 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 4031-2980 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4031-2980?
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What is the minimum amount of 4031-2980 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4031-2980
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4031-2980
  • 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 4031-2980 available by request