4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid

C28H23BrN4O3 — CID 176682537

About 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid (PubChem CID 176682537) has the molecular formula C28H23BrN4O3 and a molecular weight of 543.42 g/mol. Its IUPAC name is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
• PubChem CID: 176682537
• Molecular Formula: C28H23BrN4O3
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.10
• IUPAC Name: 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid
• SMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1/C(N)=C/C=C\N
• InChI: InChI=1S/C28H23BrN4O3/c1-16-25(21-15-19(29)10-12-24(21)32-26(16)17-6-3-2-4-7-17)27(34)33-23-11-9-18(28(35)36)14-20(23)22(31)8-5-13-30/h2-15H,30-31H2,1H3,(H,33,34)(H,35,36)/b13-5-,22-8-
• InChIKey: FPTPCJSYBMCFMM-GNHMXMERSA-N
• XLogP: 5.70
• TPSA: 131.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid?

The IUPAC name of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid (CID 176682537) is 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid.

What is the SMILES notation for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid?

The canonical SMILES for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1/C(N)=C/C=C\N.

What is the InChIKey of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid?

The InChIKey is FPTPCJSYBMCFMM-GNHMXMERSA-N. The full InChI is InChI=1S/C28H23BrN4O3/c1-16-25(21-15-19(29)10-12-24(21)32-26(16)17-6-3-2-4-7-17)27(34)33-23-11-9-18(28(35)36)14-20(23)22(31)8-5-13-30/h2-15H,30-31H2,1H3,(H,33,34)(H,35,36)/b13-5-,22-8-.

What are the key properties of 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid?

4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid has a molecular weight of 543.42 g/mol, XLogP of 5.70, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]benzoic acid is sourced from PubChem (CID 176682537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).