5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C28H22N4O6 — CID 177409080

About 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 177409080) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 177409080
• Molecular Formula: C28H22N4O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.15
• IUPAC Name: 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: O=C(O)c1cc(/N=N/c2ccc(CCc3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
• InChI: InChI=1S/C28H22N4O6/c33-25-13-11-21(15-23(25)27(35)36)31-29-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)30-32-22-12-14-26(34)24(16-22)28(37)38/h3-16,33-34H,1-2H2,(H,35,36)(H,37,38)/b31-29+,32-30+
• InChIKey: HGHKUWJJQONZKE-JWTBXLROSA-N
• XLogP: 7.11
• TPSA: 164.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 177409080) is 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(/N=N/c2ccc(CCc3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O.

What is the InChIKey of 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is HGHKUWJJQONZKE-JWTBXLROSA-N. The full InChI is InChI=1S/C28H22N4O6/c33-25-13-11-21(15-23(25)27(35)36)31-29-19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)30-32-22-12-14-26(34)24(16-22)28(37)38/h3-16,33-34H,1-2H2,(H,35,36)(H,37,38)/b31-29+,32-30+.

What are the key properties of 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 510.51 g/mol, XLogP of 7.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 177409080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).