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

C32H27N3O5 — CID 126046857

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

[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 126046857) has the molecular formula C32H27N3O5 and a molecular weight of 533.58 g/mol. Its IUPAC name is [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate
• PubChem CID: 126046857
• Molecular Formula: C32H27N3O5
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)NNC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
• InChI: InChI=1S/C32H27N3O5/c1-22-11-13-26(14-12-22)32(39)40-28-10-6-5-9-24(28)17-20-29(36)34-35-31(38)25-15-18-27(19-16-25)33-30(37)21-23-7-3-2-4-8-23/h2-20H,21H2,1H3,(H,33,37)(H,34,36)(H,35,38)/b20-17+
• InChIKey: IDPBWLPZTAEMDQ-LVZFUZTISA-N
• XLogP: 4.87
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.87
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] 4-methylbenzoate?

The IUPAC name of [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate (CID 126046857) is [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate.

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

The canonical SMILES for [2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2/C=C/C(=O)NNC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1.

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

The InChIKey is IDPBWLPZTAEMDQ-LVZFUZTISA-N. The full InChI is InChI=1S/C32H27N3O5/c1-22-11-13-26(14-12-22)32(39)40-28-10-6-5-9-24(28)17-20-29(36)34-35-31(38)25-15-18-27(19-16-25)33-30(37)21-23-7-3-2-4-8-23/h2-20H,21H2,1H3,(H,33,37)(H,34,36)(H,35,38)/b20-17+.

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

[2-[(E)-3-oxo-3-[2-[4-[(2-phenylacetyl)amino]benzoyl]hydrazinyl]prop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 533.58 g/mol, XLogP of 4.87, 8 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] 4-methylbenzoate is sourced from PubChem (CID 126046857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).