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

C29H20BrClN4O5 — CID 6117413

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

[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6117413) has the molecular formula C29H20BrClN4O5 and a molecular weight of 619.86 g/mol. Its IUPAC name is [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• PubChem CID: 6117413
• Molecular Formula: C29H20BrClN4O5
• Molecular Weight: 619.86 g/mol
• Exact Mass: 618.03
• IUPAC Name: [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
• SMILES: O=C(N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H20BrClN4O5/c30-20-9-7-19(8-10-20)29(39)40-23-15-5-18(6-16-23)17-32-35-28(38)27(37)34-25-4-2-1-3-24(25)26(36)33-22-13-11-21(31)12-14-22/h1-17H,(H,33,36)(H,34,37)(H,35,38)/b32-17-
• InChIKey: TXIXJFJGOLFMAF-KYHGBAKBSA-N
• XLogP: 5.66
• TPSA: 125.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.86
LogP ≤ 5	5.66
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-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?

The IUPAC name of [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6117413) is [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

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

The canonical SMILES for [4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is TXIXJFJGOLFMAF-KYHGBAKBSA-N. The full InChI is InChI=1S/C29H20BrClN4O5/c30-20-9-7-19(8-10-20)29(39)40-23-15-5-18(6-16-23)17-32-35-28(38)27(37)34-25-4-2-1-3-24(25)26(36)33-22-13-11-21(31)12-14-22/h1-17H,(H,33,36)(H,34,37)(H,35,38)/b32-17-.

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

[4-[(Z)-[[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 619.86 g/mol, XLogP of 5.66, 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-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6117413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).