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

C31H22Br2N4O7 — CID 126233246

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

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126233246) has the molecular formula C31H22Br2N4O7 and a molecular weight of 722.35 g/mol. Its IUPAC name is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126233246
• Molecular Formula: C31H22Br2N4O7
• Molecular Weight: 722.35 g/mol
• Exact Mass: 719.99
• IUPAC Name: [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)c1
• InChI: InChI=1S/C31H22Br2N4O7/c1-43-26-7-3-5-21(16-26)30(39)35-24-6-2-4-20(15-24)31(40)36-34-18-22-14-23(32)17-27(33)29(22)44-28(38)13-10-19-8-11-25(12-9-19)37(41)42/h2-18H,1H3,(H,35,39)(H,36,40)/b13-10+,34-18?
• InChIKey: XFSFXZLKQDLELS-MWHJJWBVSA-N
• XLogP: 6.76
• TPSA: 149.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.35
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126233246) is [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)c1.

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

The InChIKey is XFSFXZLKQDLELS-MWHJJWBVSA-N. The full InChI is InChI=1S/C31H22Br2N4O7/c1-43-26-7-3-5-21(16-26)30(39)35-24-6-2-4-20(15-24)31(40)36-34-18-22-14-23(32)17-27(33)29(22)44-28(38)13-10-19-8-11-25(12-9-19)37(41)42/h2-18H,1H3,(H,35,39)(H,36,40)/b13-10+,34-18?.

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

[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 722.35 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126233246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).