[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

C32H28ClN3O8 — CID 126230314

About [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate

[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126230314) has the molecular formula C32H28ClN3O8 and a molecular weight of 618.04 g/mol. Its IUPAC name is [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126230314
• Molecular Formula: C32H28ClN3O8
• Molecular Weight: 618.04 g/mol
• Exact Mass: 617.16
• IUPAC Name: [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C32H28ClN3O8/c1-40-26-14-19(8-13-25(26)44-32(39)22-16-27(41-2)29(43-4)28(17-22)42-3)18-34-36-31(38)21-6-5-7-24(15-21)35-30(37)20-9-11-23(33)12-10-20/h5-18H,1-4H3,(H,35,37)(H,36,38)
• InChIKey: KNDACKPBNPSIMH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 133.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate (CID 126230314) is [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3)c2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1.

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

The InChIKey is KNDACKPBNPSIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O8/c1-40-26-14-19(8-13-25(26)44-32(39)22-16-27(41-2)29(43-4)28(17-22)42-3)18-34-36-31(38)21-6-5-7-24(15-21)35-30(37)20-9-11-23(33)12-10-20/h5-18H,1-4H3,(H,35,37)(H,36,38).

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

[4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 618.04 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126230314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).