[4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

C37H40FN3O4 — CID 136726185

About [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate

[4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (PubChem CID 136726185) has the molecular formula C37H40FN3O4 and a molecular weight of 609.74 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
• PubChem CID: 136726185
• Molecular Formula: C37H40FN3O4
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.30
• IUPAC Name: [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate
• SMILES: CCCCCCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(F)cc4)cc3)c2C)c(O)c1
• InChI: InChI=1S/C37H40FN3O4/c1-3-4-5-6-7-8-9-10-24-44-33-21-14-28(36(42)25-33)26-39-35-13-11-12-34(27(35)2)37(43)45-32-22-19-31(20-23-32)41-40-30-17-15-29(38)16-18-30/h11-23,25-26,42H,3-10,24H2,1-2H3/b39-26+,41-40+
• InChIKey: LSMZDYIAFRWJDT-ODCPPLRGSA-N
• XLogP: 10.74
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	10.74
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-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate?

The IUPAC name of [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate (CID 136726185) is [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate.

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

The canonical SMILES for [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is CCCCCCCCCCOc1ccc(/C=N/c2cccc(C(=O)Oc3ccc(/N=N/c4ccc(F)cc4)cc3)c2C)c(O)c1.

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

The InChIKey is LSMZDYIAFRWJDT-ODCPPLRGSA-N. The full InChI is InChI=1S/C37H40FN3O4/c1-3-4-5-6-7-8-9-10-24-44-33-21-14-28(36(42)25-33)26-39-35-13-11-12-34(27(35)2)37(43)45-32-22-19-31(20-23-32)41-40-30-17-15-29(38)16-18-30/h11-23,25-26,42H,3-10,24H2,1-2H3/b39-26+,41-40+.

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

[4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate has a molecular weight of 609.74 g/mol, XLogP of 10.74, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-fluorophenyl)diazenyl]phenyl] 3-[(4-decoxy-2-hydroxyphenyl)methylideneamino]-2-methylbenzoate is sourced from PubChem (CID 136726185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).