4031-0158 Screening compound: methyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate

4031-0158 Screening compound: methyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate
4031-0158 Screening compound: methyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4031-0158
methyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(prop-2-en-1-yl)-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

4031-0158

Molecular Formula

C17H16ClNO3 (C17 H16 ClNO3)

Compound Name

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

IUPAC name

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

SMILES

CC(N(CC=C)C1=O)=C(C(OC)=O)/C1=C/c1cccc(Cl)c1

InChI

InChI=1S/C17H16ClNO3/c1-4-8-19-11(2)15(17(21)22-3)14(16(19)20)10-12-6-5-7-13(18)9-12/h4-7,9-10H,1,8H2,2-3H3

InChI Key

FDCFEAUUNGXNFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01153344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.77

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.269

Distribution Coefficient, logD

3.269

Water Solubility, LogSw

-3.47

Polar Surface Area

37.360

Acid Dissociation Constant (pKa)

27.54

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

References: we are preparing a list of scientific research reports with 4031-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4031-0158?
Check Price and Availability of 4031-0158, 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 4031-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4031-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4031-0158
  • 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 4031-0158 available by request