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

C23H18BrN3O3 — CID 1270925

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

3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 1270925) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• PubChem CID: 1270925
• Molecular Formula: C23H18BrN3O3
• Molecular Weight: 464.32 g/mol
• Exact Mass: 463.05
• IUPAC Name: 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2)c(C)n1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-5-3-4-16(12-21)23(29)30)11-18(13-25)22(28)26-20-8-6-19(24)7-9-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+
• InChIKey: OMOWIIBOMCWSBJ-WOJGMQOQSA-N
• XLogP: 5.10
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.32
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The IUPAC name of 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 1270925) is 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

What is the SMILES notation for 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The canonical SMILES for 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(Br)cc2)c(C)n1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

The InChIKey is OMOWIIBOMCWSBJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c1-14-10-17(15(2)27(14)21-5-3-4-16(12-21)23(29)30)11-18(13-25)22(28)26-20-8-6-19(24)7-9-20/h3-12H,1-2H3,(H,26,28)(H,29,30)/b18-11+.

What are the key properties of 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?

3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 464.32 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1270925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).