2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

C23H19N3O4 — CID 118443983

IUPAC2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C23H19N3O4/c1-14-11-16(15(2)26(14)21-6-4-3-5-20(21)23(29)30)12-17(13-24)22(28)25-18-7-9-19(27)10-8-18/h3-12,27H,1-2H3,(H,25,28)(H,29,30)/b17-12+
InChIKeyAWUFVYPCCHSHMR-SFQUDFHCSA-N
MW401.42 g/mol
LogP4.04
Rot. Bonds5

About 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid

2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 118443983) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID118443983
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccccc1C(=O)O
InChIInChI=1S/C23H19N3O4/c1-14-11-16(15(2)26(14)21-6-4-3-5-20(21)23(29)30)12-17(13-24)22(28)25-18-7-9-19(27)10-8-18/h3-12,27H,1-2H3,(H,25,28)(H,29,30)/b17-12+
InChIKeyAWUFVYPCCHSHMR-SFQUDFHCSA-N
XLogP4.04
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.04
H-Bond Donors ≤ 53
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 118443983) is 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is AWUFVYPCCHSHMR-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14-11-16(15(2)26(14)21-6-4-3-5-20(21)23(29)30)12-17(13-24)22(28)25-18-7-9-19(27)10-8-18/h3-12,27H,1-2H3,(H,25,28)(H,29,30)/b17-12+.
What are the key properties of 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 401.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 118443983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).