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

C23H19N3O3 — CID 1352999

IUPAC3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H19N3O3/c1-15-11-18(12-19(14-24)22(27)25-20-8-4-3-5-9-20)16(2)26(15)21-10-6-7-17(13-21)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b19-12-
InChIKeyPTCPKWCWHPVUOL-UNOMPAQXSA-N
MW385.42 g/mol
LogP4.34
Rot. Bonds5

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

3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1352999) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID1352999
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C23H19N3O3/c1-15-11-18(12-19(14-24)22(27)25-20-8-4-3-5-9-20)16(2)26(15)21-10-6-7-17(13-21)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b19-12-
InChIKeyPTCPKWCWHPVUOL-UNOMPAQXSA-N
XLogP4.34
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1270925
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
3-[3-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 21234594
methyl 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351547
3-[[(Z)-2-cyano-3-[1-(3-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 124551527
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
4-[3-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 1363712
methyl 3-[3-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3999830
2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
methyl 4-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1352221

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1352999) is 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is PTCPKWCWHPVUOL-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-15-11-18(12-19(14-24)22(27)25-20-8-4-3-5-9-20)16(2)26(15)21-10-6-7-17(13-21)23(28)29/h3-13H,1-2H3,(H,25,27)(H,28,29)/b19-12-.
What are the key properties of 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 385.42 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1352999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).