5072-0517 Screening compound: methyl (5E)-5-{[1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

5072-0517 Screening compound: methyl (5E)-5-{[1-(3-chloro-4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
5072-0517 Screening compound: methyl (5E)-5-{[1-(3-chloro-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 5072-0517
methyl (5E)-5-{[1-(3-chloro-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

5072-0517

Molecular Formula

C21H21ClN2O4 (C21 H21 ClN2 O4)

Compound Name

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

IUPAC name

methyl (5E)-5-{[1-(3-chloro-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)cc(Cl)c1OC

InChI

InChI=1S/C21H21ClN2O4/c1-11-8-14(9-17-20(25)19(12(2)23-17)21(26)28-5)13(3)24(11)15-6-7-18(27-4)16(22)10-15/h6-10,23H,1-5H3

InChI Key

AFPHSPMWFPKQBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04087208

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.86

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

3.578

Distribution Coefficient, logD

3.512

Water Solubility, LogSw

-3.86

Polar Surface Area

55.780

Acid Dissociation Constant (pKa)

8.18

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 5072-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5072-0517?
Check Price and Availability of 5072-0517, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5072-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5072-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5072-0517
  • 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 5072-0517 available by request