[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C30H22Br2N4O5 — CID 6042527

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

[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 6042527) has the molecular formula C30H22Br2N4O5 and a molecular weight of 678.34 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• PubChem CID: 6042527
• Molecular Formula: C30H22Br2N4O5
• Molecular Weight: 678.34 g/mol
• Exact Mass: 676.00
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H22Br2N4O5/c1-18-6-8-19(9-7-18)30(40)41-26-15-12-22(32)16-20(26)17-33-36-29(39)28(38)35-25-5-3-2-4-24(25)27(37)34-23-13-10-21(31)11-14-23/h2-17H,1H3,(H,34,37)(H,35,38)(H,36,39)/b33-17-
• InChIKey: KGMDFJPTTNBXIZ-FZPRHHONSA-N
• XLogP: 6.08
• TPSA: 125.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.34
LogP ≤ 5	6.08
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-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 6042527) is [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1.

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

The InChIKey is KGMDFJPTTNBXIZ-FZPRHHONSA-N. The full InChI is InChI=1S/C30H22Br2N4O5/c1-18-6-8-19(9-7-18)30(40)41-26-15-12-22(32)16-20(26)17-33-36-29(39)28(38)35-25-5-3-2-4-24(25)27(37)34-23-13-10-21(31)11-14-23/h2-17H,1H3,(H,34,37)(H,35,38)(H,36,39)/b33-17-.

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

[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 678.34 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6042527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).