[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C31H22Br2ClN3O5 — CID 126233658

About [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 126233658) has the molecular formula C31H22Br2ClN3O5 and a molecular weight of 711.79 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• PubChem CID: 126233658
• Molecular Formula: C31H22Br2ClN3O5
• Molecular Weight: 711.79 g/mol
• Exact Mass: 708.96
• IUPAC Name: [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
• SMILES: COc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1
• InChI: InChI=1S/C31H22Br2ClN3O5/c1-41-26-12-8-20(9-13-26)30(39)36-25-4-2-3-21(16-25)31(40)37-35-18-22-15-23(32)17-27(33)29(22)42-28(38)14-7-19-5-10-24(34)11-6-19/h2-18H,1H3,(H,36,39)(H,37,40)/b14-7+,35-18?
• InChIKey: YXRLCFBIZOGFAP-YSKMBNSKSA-N
• XLogP: 7.51
• TPSA: 106.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The IUPAC name of [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 126233658) is [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

What is the SMILES notation for [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The canonical SMILES for [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is COc1ccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc(Cl)cc3)c2)cc1.

What is the InChIKey of [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

The InChIKey is YXRLCFBIZOGFAP-YSKMBNSKSA-N. The full InChI is InChI=1S/C31H22Br2ClN3O5/c1-41-26-12-8-20(9-13-26)30(39)36-25-4-2-3-21(16-25)31(40)37-35-18-22-15-23(32)17-27(33)29(22)42-28(38)14-7-19-5-10-24(34)11-6-19/h2-18H,1H3,(H,36,39)(H,37,40)/b14-7+,35-18?.

What are the key properties of [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?

[2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 711.79 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 126233658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).