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

C33H29N3O6 — CID 126002554

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

[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126002554) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126002554
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)ccc1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C33H29N3O6/c1-3-41-30-21-24(13-19-29(30)42-31(37)20-14-23-9-5-4-6-10-23)22-34-36-33(39)27-11-7-8-12-28(27)35-32(38)25-15-17-26(40-2)18-16-25/h4-22H,3H2,1-2H3,(H,35,38)(H,36,39)/b20-14+,34-22-
• InChIKey: FURZLVHVOXYPPW-NMYQDCNOSA-N
• XLogP: 5.73
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	5.73
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-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126002554) is [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)ccc1OC(=O)/C=C/c1ccccc1.

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

The InChIKey is FURZLVHVOXYPPW-NMYQDCNOSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-3-41-30-21-24(13-19-29(30)42-31(37)20-14-23-9-5-4-6-10-23)22-34-36-33(39)27-11-7-8-12-28(27)35-32(38)25-15-17-26(40-2)18-16-25/h4-22H,3H2,1-2H3,(H,35,38)(H,36,39)/b20-14+,34-22-.

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

[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 563.61 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).