[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

C33H32ClN3O4 — CID 136726189

About [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (PubChem CID 136726189) has the molecular formula C33H32ClN3O4 and a molecular weight of 570.09 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
• PubChem CID: 136726189
• Molecular Formula: C33H32ClN3O4
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.21
• IUPAC Name: [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
• SMILES: CCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(Cl)cc4)cc3)c2C)c(O)c1
• InChI: InChI=1S/C33H32ClN3O4/c1-3-4-5-6-20-40-29-17-10-24(32(38)21-29)22-35-31-9-7-8-30(23(31)2)33(39)41-28-18-15-27(16-19-28)37-36-26-13-11-25(34)12-14-26/h7-19,21-22,38H,3-6,20H2,1-2H3/b35-22+,37-36+
• InChIKey: BHWOFWRUQLJGDZ-LXRZZENLSA-N
• XLogP: 9.70
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?

The IUPAC name of [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (CID 136726189) is [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.

What is the SMILES notation for [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?

The canonical SMILES for [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is CCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(Cl)cc4)cc3)c2C)c(O)c1.

What is the InChIKey of [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?

The InChIKey is BHWOFWRUQLJGDZ-LXRZZENLSA-N. The full InChI is InChI=1S/C33H32ClN3O4/c1-3-4-5-6-20-40-29-17-10-24(32(38)21-29)22-35-31-9-7-8-30(23(31)2)33(39)41-28-18-15-27(16-19-28)37-36-26-13-11-25(34)12-14-26/h7-19,21-22,38H,3-6,20H2,1-2H3/b35-22+,37-36+.

What are the key properties of [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?

[4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate has a molecular weight of 570.09 g/mol, XLogP of 9.70, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-chlorophenyl)diazenyl]phenyl] 3-[(4-hexoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 136726189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).