4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C24H20ClN3O4 — CID 1269178

IUPAC4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)cc1
InChIInChI=1S/C24H20ClN3O4/c1-14-10-17(15(2)28(14)22-12-16(24(30)31)4-9-21(22)25)11-18(13-26)23(29)27-19-5-7-20(32-3)8-6-19/h4-12H,1-3H3,(H,27,29)(H,30,31)/b18-11-
InChIKeyCMAVVJGHMSZSAE-WQRHYEAKSA-N
MW449.89 g/mol
LogP5.00
Rot. Bonds6

About 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1269178) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID1269178
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)cc1
InChIInChI=1S/C24H20ClN3O4/c1-14-10-17(15(2)28(14)22-12-16(24(30)31)4-9-21(22)25)11-18(13-26)23(29)27-19-5-7-20(32-3)8-6-19/h4-12H,1-3H3,(H,27,29)(H,30,31)/b18-11-
InChIKeyCMAVVJGHMSZSAE-WQRHYEAKSA-N
XLogP5.00
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
methyl 4-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351779
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
(E)-3-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6067937
(E)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1274803
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
4-[3-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3792339
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
4-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1269359

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1269178) is 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is COc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)cc1.
What is the InChIKey of 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is CMAVVJGHMSZSAE-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-14-10-17(15(2)28(14)22-12-16(24(30)31)4-9-21(22)25)11-18(13-26)23(29)27-19-5-7-20(32-3)8-6-19/h4-12H,1-3H3,(H,27,29)(H,30,31)/b18-11-.
What are the key properties of 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 449.89 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).