[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C32H26N4O7 — CID 126231895

About [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126231895) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126231895
• Molecular Formula: C32H26N4O7
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H26N4O7/c1-21-6-12-24(13-7-21)31(38)34-26-5-3-4-25(19-26)32(39)35-33-20-23-10-16-28(29(18-23)42-2)43-30(37)17-11-22-8-14-27(15-9-22)36(40)41/h3-20H,1-2H3,(H,34,38)(H,35,39)/b17-11+,33-20?
• InChIKey: NVAYILLBBBXLFT-ZVFXIFGKSA-N
• XLogP: 5.55
• TPSA: 149.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	5.55
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-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126231895) is [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

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

The canonical SMILES for [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is NVAYILLBBBXLFT-ZVFXIFGKSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-21-6-12-24(13-7-21)31(38)34-26-5-3-4-25(19-26)32(39)35-33-20-23-10-16-28(29(18-23)42-2)43-30(37)17-11-22-8-14-27(15-9-22)36(40)41/h3-20H,1-2H3,(H,34,38)(H,35,39)/b17-11+,33-20?.

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

[2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 578.58 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126231895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).