[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

C33H27N3O5 — CID 126040445

About [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126040445) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126040445
• Molecular Formula: C33H27N3O5
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.20
• IUPAC Name: [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1OC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C33H27N3O5/c37-30(21-18-26-13-7-8-14-29(26)41-32(39)22-15-24-9-3-1-4-10-24)35-36-33(40)27-16-19-28(20-17-27)34-31(38)23-25-11-5-2-6-12-25/h1-22H,23H2,(H,34,38)(H,35,37)(H,36,40)/b21-18+,22-15+
• InChIKey: MXNXDYQWWHNMGE-CYBKKEAASA-N
• XLogP: 4.96
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126040445) is [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1OC(=O)/C=C/c1ccccc1)NNC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1.

What is the InChIKey of [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is MXNXDYQWWHNMGE-CYBKKEAASA-N. The full InChI is InChI=1S/C33H27N3O5/c37-30(21-18-26-13-7-8-14-29(26)41-32(39)22-15-24-9-3-1-4-10-24)35-36-33(40)27-16-19-28(20-17-27)34-31(38)23-25-11-5-2-6-12-25/h1-22H,23H2,(H,34,38)(H,35,37)(H,36,40)/b21-18+,22-15+.

What are the key properties of [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate?

[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 545.60 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).