[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C29H20BrCl2N3O5 — CID 126009568

About [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126009568) has the molecular formula C29H20BrCl2N3O5 and a molecular weight of 641.31 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126009568
• Molecular Formula: C29H20BrCl2N3O5
• Molecular Weight: 641.31 g/mol
• Exact Mass: 639.00
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C29H20BrCl2N3O5/c1-39-21-10-6-17(7-11-21)27(36)34-25-5-3-2-4-23(25)28(37)35-33-16-18-14-19(30)8-13-26(18)40-29(38)22-12-9-20(31)15-24(22)32/h2-16H,1H3,(H,34,36)(H,35,37)/b33-16-
• InChIKey: QKAHLIIWIYMARF-BJUCDSOZSA-N
• XLogP: 7.00
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.31
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126009568) is [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is QKAHLIIWIYMARF-BJUCDSOZSA-N. The full InChI is InChI=1S/C29H20BrCl2N3O5/c1-39-21-10-6-17(7-11-21)27(36)34-25-5-3-2-4-23(25)28(37)35-33-16-18-14-19(30)8-13-26(18)40-29(38)22-12-9-20(31)15-24(22)32/h2-16H,1H3,(H,34,36)(H,35,37)/b33-16-.

What are the key properties of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 641.31 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126009568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).