5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid

C27H20N4O9S — CID 165363694

About 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid

5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid (PubChem CID 165363694) has the molecular formula C27H20N4O9S and a molecular weight of 576.54 g/mol. Its IUPAC name is 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
• PubChem CID: 165363694
• Molecular Formula: C27H20N4O9S
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.10
• IUPAC Name: 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid
• SMILES: O=C(O)c1cccc(Cc2ccc(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)c(O)cc3O)c(C(=O)O)c2)c1
• InChI: InChI=1S/C27H20N4O9S/c32-24-14-25(33)23(13-22(24)30-28-18-5-7-19(8-6-18)41(38,39)40)31-29-21-9-4-16(12-20(21)27(36)37)10-15-2-1-3-17(11-15)26(34)35/h1-9,11-14,32-33H,10H2,(H,34,35)(H,36,37)(H,38,39,40)/b30-28+,31-29+
• InChIKey: DBPKLWLFEXUDQN-FUEWEDNTSA-N
• XLogP: 6.16
• TPSA: 218.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid?

The IUPAC name of 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid (CID 165363694) is 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid?

The canonical SMILES for 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid is O=C(O)c1cccc(Cc2ccc(/N=N/c3cc(/N=N/c4ccc(S(=O)(=O)O)cc4)c(O)cc3O)c(C(=O)O)c2)c1.

What is the InChIKey of 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid?

The InChIKey is DBPKLWLFEXUDQN-FUEWEDNTSA-N. The full InChI is InChI=1S/C27H20N4O9S/c32-24-14-25(33)23(13-22(24)30-28-18-5-7-19(8-6-18)41(38,39)40)31-29-21-9-4-16(12-20(21)27(36)37)10-15-2-1-3-17(11-15)26(34)35/h1-9,11-14,32-33H,10H2,(H,34,35)(H,36,37)(H,38,39,40)/b30-28+,31-29+.

What are the key properties of 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid?

5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid has a molecular weight of 576.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-carboxyphenyl)methyl]-2-[[2,4-dihydroxy-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 165363694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).