[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C31H26N4O5 — CID 6141807

About [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 6141807) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
• PubChem CID: 6141807
• Molecular Formula: C31H26N4O5
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.19
• IUPAC Name: [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
• SMILES: Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3C)cc2)c1
• InChI: InChI=1S/C31H26N4O5/c1-20-8-7-10-23(18-20)33-28(36)26-12-5-6-13-27(26)34-29(37)30(38)35-32-19-22-14-16-24(17-15-22)40-31(39)25-11-4-3-9-21(25)2/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-
• InChIKey: PDBCJKSJVCYPKS-MZFJOGFUSA-N
• XLogP: 4.86
• TPSA: 125.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	4.86
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 [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?

The IUPAC name of [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 6141807) is [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

What is the SMILES notation for [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?

The canonical SMILES for [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2ccc(OC(=O)c3ccccc3C)cc2)c1.

What is the InChIKey of [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?

The InChIKey is PDBCJKSJVCYPKS-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H26N4O5/c1-20-8-7-10-23(18-20)33-28(36)26-12-5-6-13-27(26)34-29(37)30(38)35-32-19-22-14-16-24(17-15-22)40-31(39)25-11-4-3-9-21(25)2/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-.

What are the key properties of [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?

[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 534.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6141807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).