[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C32H27N3O6 — CID 126231172

About [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126231172) has the molecular formula C32H27N3O6 and a molecular weight of 549.58 g/mol. Its IUPAC name is [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126231172
• Molecular Formula: C32H27N3O6
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.19
• IUPAC Name: [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)/C=C/c4ccccc4)c(OC)c3)c2)c1
• InChI: InChI=1S/C32H27N3O6/c1-39-27-13-7-11-25(20-27)31(37)34-26-12-6-10-24(19-26)32(38)35-33-21-23-14-16-28(29(18-23)40-2)41-30(36)17-15-22-8-4-3-5-9-22/h3-21H,1-2H3,(H,34,37)(H,35,38)/b17-15+,33-21?
• InChIKey: MXGSSCKTSKCTEA-GGZKIVSASA-N
• XLogP: 5.34
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126231172) is [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is COc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3ccc(OC(=O)/C=C/c4ccccc4)c(OC)c3)c2)c1.

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

The InChIKey is MXGSSCKTSKCTEA-GGZKIVSASA-N. The full InChI is InChI=1S/C32H27N3O6/c1-39-27-13-7-11-25(20-27)31(37)34-26-12-6-10-24(19-26)32(38)35-33-21-23-14-16-28(29(18-23)40-2)41-30(36)17-15-22-8-4-3-5-9-22/h3-21H,1-2H3,(H,34,37)(H,35,38)/b17-15+,33-21?.

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

[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 549.58 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126231172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).