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

C31H26N4O6 — CID 6300034

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

[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 6300034) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 6300034
• Molecular Formula: C31H26N4O6
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.19
• IUPAC Name: [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C31H26N4O6/c1-20-7-13-23(14-8-20)33-28(36)26-5-3-4-6-27(26)34-29(37)30(38)35-32-19-21-9-15-25(16-10-21)41-31(39)22-11-17-24(40-2)18-12-22/h3-19H,1-2H3,(H,33,36)(H,34,37)(H,35,38)/b32-19-
• InChIKey: NZDUUMKPNUERGJ-MZFJOGFUSA-N
• XLogP: 4.56
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	4.56
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-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 6300034) is [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(C)cc3)cc2)cc1.

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

The InChIKey is NZDUUMKPNUERGJ-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H26N4O6/c1-20-7-13-23(14-8-20)33-28(36)26-5-3-4-6-27(26)34-29(37)30(38)35-32-19-21-9-15-25(16-10-21)41-31(39)22-11-17-24(40-2)18-12-22/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-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

[4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 550.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[2-[(4-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 6300034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).