5618-4059 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

5618-4059 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
5618-4059 Screening compound: methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5618-4059
methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-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

5618-4059

Molecular Formula

C21H16ClNO5 (C21 H16 ClNO5)

Compound Name

methyl (4Z)-4-[(2H-1,3-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl (4Z)-4-[(2H-13-benzodioxol-5-yl)methylidene]-1-(2-chlorophenyl)-2-methyl-5-oxo-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(N(C1=O)c(cccc2)c2Cl)=C(C(OC)=O)/C1=C/c(cc1)cc2c1OCO2

InChI

InChI=1S/C21H16ClNO5/c1-12-19(21(25)26-2)14(9-13-7-8-17-18(10-13)28-11-27-17)20(24)23(12)16-6-4-3-5-15(16)22/h3-10H,11H2,1-2H3

InChI Key

XBTBUVCGUVXUMN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03255942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.81

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.755

Distribution Coefficient, logD

3.755

Water Solubility, LogSw

-4.14

Polar Surface Area

53.313

Acid Dissociation Constant (pKa)

26.31

Base Dissociation Constant (pKb)

-0.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

5618-4059 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5618-4059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5618-4059?
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What is the minimum amount of 5618-4059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5618-4059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5618-4059
  • 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 5618-4059 available by request