[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate

C39H31N3O7 — CID 126018308

About [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate

[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate (PubChem CID 126018308) has the molecular formula C39H31N3O7 and a molecular weight of 653.69 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
• PubChem CID: 126018308
• Molecular Formula: C39H31N3O7
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.22
• IUPAC Name: [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C39H31N3O7/c1-47-33-22-17-30(18-23-33)39(46)49-34-13-7-5-11-28(34)19-24-37(44)48-35-14-8-6-12-31(35)26-40-42-38(45)29-15-20-32(21-16-29)41-36(43)25-27-9-3-2-4-10-27/h2-24,26H,25H2,1H3,(H,41,43)(H,42,45)/b24-19+,40-26+
• InChIKey: HHZYGOAUNCOKQG-YJWXGOSUSA-N
• XLogP: 6.48
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	6.48
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate (CID 126018308) is [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1.

What is the InChIKey of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate?

The InChIKey is HHZYGOAUNCOKQG-YJWXGOSUSA-N. The full InChI is InChI=1S/C39H31N3O7/c1-47-33-22-17-30(18-23-33)39(46)49-34-13-7-5-11-28(34)19-24-37(44)48-35-14-8-6-12-31(35)26-40-42-38(45)29-15-20-32(21-16-29)41-36(43)25-27-9-3-2-4-10-27/h2-24,26H,25H2,1H3,(H,41,43)(H,42,45)/b24-19+,40-26+.

What are the key properties of [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate?

[2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate has a molecular weight of 653.69 g/mol, XLogP of 6.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-oxo-3-[2-[(E)-[[4-[(2-phenylacetyl)amino]benzoyl]hydrazinylidene]methyl]phenoxy]prop-1-enyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126018308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).