5618-4160 Screening compound: methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate

5618-4160 Screening compound: methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
5618-4160 Screening compound: methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5618-4160
methyl (4Z)-1-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(2-hydroxyphenyl)methylidene]-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

5618-4160

Molecular Formula

C22H25NO4 (C22 H25 NO4)

Compound Name

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

IUPAC name

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

SMILES

CC(N(CCC1=CCCCC1)C1=O)=C(C(OC)=O)/C1=C/c(cccc1)c1O

InChI

InChI=1S/C22H25NO4/c1-15-20(22(26)27-2)18(14-17-10-6-7-11-19(17)24)21(25)23(15)13-12-16-8-4-3-5-9-16/h6-8,10-11,14,24H,3-5,9,12-13H2,1-2H3

InChI Key

BVAHNKQYHDXYRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03259856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.855

Distribution Coefficient, logD

3.841

Water Solubility, LogSw

-3.53

Polar Surface Area

53.829

Acid Dissociation Constant (pKa)

8.91

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

5618-4160 in Drug Discovery

Included in Screening Libraries

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5618-4160 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5618-4160?
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What is the minimum amount of 5618-4160 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5618-4160
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5618-4160
  • 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 5618-4160 available by request