[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C32H26N4O10 — CID 126228073

About [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126228073) has the molecular formula C32H26N4O10 and a molecular weight of 626.58 g/mol. Its IUPAC name is [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• PubChem CID: 126228073
• Molecular Formula: C32H26N4O10
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.16
• IUPAC Name: [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)c2)ccc1OC(C)=O
• InChI: InChI=1S/C32H26N4O10/c1-19(37)45-26-14-10-23(17-29(26)44-3)30(38)34-24-6-4-5-22(16-24)31(39)35-33-18-20-7-13-27(28(15-20)43-2)46-32(40)21-8-11-25(12-9-21)36(41)42/h4-18H,1-3H3,(H,34,38)(H,35,39)
• InChIKey: BHFPMEMPVUMBIM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 184.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126228073) is [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

What is the SMILES notation for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The canonical SMILES for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)c2)ccc1OC(C)=O.

What is the InChIKey of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The InChIKey is BHFPMEMPVUMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O10/c1-19(37)45-26-14-10-23(17-29(26)44-3)30(38)34-24-6-4-5-22(16-24)31(39)35-33-18-20-7-13-27(28(15-20)43-2)46-32(40)21-8-11-25(12-9-21)36(41)42/h4-18H,1-3H3,(H,34,38)(H,35,39).

What are the key properties of [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

[4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 626.58 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126228073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).