[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C31H25BrN4O6 — CID 5235607

About [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5235607) has the molecular formula C31H25BrN4O6 and a molecular weight of 629.47 g/mol. Its IUPAC name is [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 5235607
• Molecular Formula: C31H25BrN4O6
• Molecular Weight: 629.47 g/mol
• Exact Mass: 628.10
• IUPAC Name: [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C31H25BrN4O6/c1-2-41-24-17-13-23(14-18-24)34-28(37)26-5-3-4-6-27(26)35-29(38)30(39)36-33-19-20-7-15-25(16-8-20)42-31(40)21-9-11-22(32)12-10-21/h3-19H,2H2,1H3,(H,34,37)(H,35,38)(H,36,39)
• InChIKey: QOGHRJUDKHMODO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.47
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5235607) is [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

What is the SMILES notation for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The canonical SMILES for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.

What is the InChIKey of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The InChIKey is QOGHRJUDKHMODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN4O6/c1-2-41-24-17-13-23(14-18-24)34-28(37)26-5-3-4-6-27(26)35-29(38)30(39)36-33-19-20-7-15-25(16-8-20)42-31(40)21-9-11-22(32)12-10-21/h3-19H,2H2,1H3,(H,34,37)(H,35,38)(H,36,39).

What are the key properties of [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

[4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 629.47 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[2-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5235607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).