[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C35H32N4O10 — CID 126231913

About [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126231913) has the molecular formula C35H32N4O10 and a molecular weight of 668.66 g/mol. Its IUPAC name is [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• PubChem CID: 126231913
• Molecular Formula: C35H32N4O10
• Molecular Weight: 668.66 g/mol
• Exact Mass: 668.21
• IUPAC Name: [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
• SMILES: CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C35H32N4O10/c1-5-48-29-17-23(12-14-28(29)49-32(40)15-13-22-8-6-11-27(16-22)39(43)44)21-36-38-35(42)24-9-7-10-26(18-24)37-34(41)25-19-30(45-2)33(47-4)31(20-25)46-3/h6-21H,5H2,1-4H3,(H,37,41)(H,38,42)/b15-13+,36-21?
• InChIKey: OGROJOMVRSODDL-STPVQZFWSA-N
• XLogP: 5.65
• TPSA: 176.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126231913) is [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

The InChIKey is OGROJOMVRSODDL-STPVQZFWSA-N. The full InChI is InChI=1S/C35H32N4O10/c1-5-48-29-17-23(12-14-28(29)49-32(40)15-13-22-8-6-11-27(16-22)39(43)44)21-36-38-35(42)24-9-7-10-26(18-24)37-34(41)25-19-30(45-2)33(47-4)31(20-25)46-3/h6-21H,5H2,1-4H3,(H,37,41)(H,38,42)/b15-13+,36-21?.

What are the key properties of [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?

[2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 668.66 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126231913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).