[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

C34H26N4O5 — CID 4143512

About [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate

[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (PubChem CID 4143512) has the molecular formula C34H26N4O5 and a molecular weight of 570.61 g/mol. Its IUPAC name is [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

Molecular Properties

• Compound Name: [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
• PubChem CID: 4143512
• Molecular Formula: C34H26N4O5
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.19
• IUPAC Name: [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate
• SMILES: Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1
• InChI: InChI=1S/C34H26N4O5/c1-22-15-18-25(19-16-22)36-31(39)27-13-7-8-14-29(27)37-32(40)33(41)38-35-21-28-26-12-6-5-9-23(26)17-20-30(28)43-34(42)24-10-3-2-4-11-24/h2-21H,1H3,(H,36,39)(H,37,40)(H,38,41)
• InChIKey: JEWGWKSJNMXVKH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 125.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The IUPAC name of [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate (CID 4143512) is [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate.

What is the SMILES notation for [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The canonical SMILES for [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)NN=Cc2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1.

What is the InChIKey of [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

The InChIKey is JEWGWKSJNMXVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O5/c1-22-15-18-25(19-16-22)36-31(39)27-13-7-8-14-29(27)37-32(40)33(41)38-35-21-28-26-12-6-5-9-23(26)17-20-30(28)43-34(42)24-10-3-2-4-11-24/h2-21H,1H3,(H,36,39)(H,37,40)(H,38,41).

What are the key properties of [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate?

[1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate has a molecular weight of 570.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] benzoate is sourced from PubChem (CID 4143512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).