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

C33H24Br2N4O9 — CID 126228364

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126228364) has the molecular formula C33H24Br2N4O9 and a molecular weight of 780.38 g/mol. Its IUPAC name is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126228364
• Molecular Formula: C33H24Br2N4O9
• Molecular Weight: 780.38 g/mol
• Exact Mass: 777.99
• IUPAC Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)ccc1OC(C)=O
• InChI: InChI=1S/C33H24Br2N4O9/c1-19(40)47-28-12-9-22(16-29(28)46-2)32(42)37-25-5-3-4-21(15-25)33(43)38-36-18-23-14-24(34)17-27(35)31(23)48-30(41)13-8-20-6-10-26(11-7-20)39(44)45/h3-18H,1-2H3,(H,37,42)(H,38,43)/b13-8+,36-18?
• InChIKey: AMDLUWJPDUEOGN-OQAQTMNFSA-N
• XLogP: 6.69
• TPSA: 175.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.38
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126228364) is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)ccc1OC(C)=O.

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

The InChIKey is AMDLUWJPDUEOGN-OQAQTMNFSA-N. The full InChI is InChI=1S/C33H24Br2N4O9/c1-19(40)47-28-12-9-22(16-29(28)46-2)32(42)37-25-5-3-4-21(15-25)33(43)38-36-18-23-14-24(34)17-27(35)31(23)48-30(41)13-8-20-6-10-26(11-7-20)39(44)45/h3-18H,1-2H3,(H,37,42)(H,38,43)/b13-8+,36-18?.

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 780.38 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).