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

C33H25BrN4O9 — CID 126233896

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126233896) has the molecular formula C33H25BrN4O9 and a molecular weight of 701.49 g/mol. Its IUPAC name is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126233896
• Molecular Formula: C33H25BrN4O9
• Molecular Weight: 701.49 g/mol
• Exact Mass: 700.08
• IUPAC Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2)ccc1OC(C)=O
• InChI: InChI=1S/C33H25BrN4O9/c1-20(39)46-29-13-9-23(18-30(29)45-2)32(41)36-26-5-3-4-22(17-26)33(42)37-35-19-24-16-25(34)10-14-28(24)47-31(40)15-8-21-6-11-27(12-7-21)38(43)44/h3-19H,1-2H3,(H,36,41)(H,37,42)/b15-8+,35-19?
• InChIKey: VCEOKPIJJIJGBZ-KHGRGXQGSA-N
• XLogP: 5.93
• TPSA: 175.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.49
LogP ≤ 5	5.93
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-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126233896) is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=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-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is VCEOKPIJJIJGBZ-KHGRGXQGSA-N. The full InChI is InChI=1S/C33H25BrN4O9/c1-20(39)46-29-13-9-23(18-30(29)45-2)32(41)36-26-5-3-4-22(17-26)33(42)37-35-19-24-16-25(34)10-14-28(24)47-31(40)15-8-21-6-11-27(12-7-21)38(43)44/h3-19H,1-2H3,(H,36,41)(H,37,42)/b15-8+,35-19?.

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 701.49 g/mol, XLogP of 5.93, 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-bromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126233896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).