[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

C32H27ClN4O6 — CID 6036898

About [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate

[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (PubChem CID 6036898) has the molecular formula C32H27ClN4O6 and a molecular weight of 599.04 g/mol. Its IUPAC name is [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
• PubChem CID: 6036898
• Molecular Formula: C32H27ClN4O6
• Molecular Weight: 599.04 g/mol
• Exact Mass: 598.16
• IUPAC Name: [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
• SMILES: CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)cc1
• InChI: InChI=1S/C32H27ClN4O6/c1-2-19-42-25-17-9-22(10-18-25)32(41)43-26-15-7-21(8-16-26)20-34-37-31(40)30(39)36-28-6-4-3-5-27(28)29(38)35-24-13-11-23(33)12-14-24/h3-18,20H,2,19H2,1H3,(H,35,38)(H,36,39)(H,37,40)/b34-20-
• InChIKey: GVWRLEGDJWGXFH-GXBUFBABSA-N
• XLogP: 5.69
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.04
LogP ≤ 5	5.69
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-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate?

The IUPAC name of [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate (CID 6036898) is [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate.

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

The canonical SMILES for [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)cc2)cc1.

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

The InChIKey is GVWRLEGDJWGXFH-GXBUFBABSA-N. The full InChI is InChI=1S/C32H27ClN4O6/c1-2-19-42-25-17-9-22(10-18-25)32(41)43-26-15-7-21(8-16-26)20-34-37-31(40)30(39)36-28-6-4-3-5-27(28)29(38)35-24-13-11-23(33)12-14-24/h3-18,20H,2,19H2,1H3,(H,35,38)(H,36,39)(H,37,40)/b34-20-.

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

[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate has a molecular weight of 599.04 g/mol, XLogP of 5.69, 10 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-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate is sourced from PubChem (CID 6036898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).