[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C33H31N3O9 — CID 126231871

About [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126231871) has the molecular formula C33H31N3O9 and a molecular weight of 613.62 g/mol. Its IUPAC name is [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126231871
• Molecular Formula: C33H31N3O9
• Molecular Weight: 613.62 g/mol
• Exact Mass: 613.21
• IUPAC Name: [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)c2)cc1
• InChI: InChI=1S/C33H31N3O9/c1-40-25-12-10-21(11-13-25)31(37)35-24-8-6-7-22(16-24)32(38)36-34-19-20-9-14-26(27(15-20)41-2)45-33(39)23-17-28(42-3)30(44-5)29(18-23)43-4/h6-19H,1-5H3,(H,35,37)(H,36,38)
• InChIKey: NNIUPAHLUFQCBL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 143.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126231871) is [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

What is the SMILES notation for [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The canonical SMILES for [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4cc(OC)c(OC)c(OC)c4)c(OC)c3)c2)cc1.

What is the InChIKey of [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The InChIKey is NNIUPAHLUFQCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O9/c1-40-25-12-10-21(11-13-25)31(37)35-24-8-6-7-22(16-24)32(38)36-34-19-20-9-14-26(27(15-20)41-2)45-33(39)23-17-28(42-3)30(44-5)29(18-23)43-4/h6-19H,1-5H3,(H,35,37)(H,36,38).

What are the key properties of [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 613.62 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126231871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).