1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H20ClNO3 — CID 6190247

About 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6190247) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6190247
• Molecular Formula: C26H20ClNO3
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.11
• IUPAC Name: 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H20ClNO3/c27-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)28(24)17-19-9-5-2-6-10-19/h1-16,24,30H,17H2/b16-11+
• InChIKey: HTULGILMWVINBM-LFIBNONCSA-N
• XLogP: 5.52
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6190247) is 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(Cl)cc1.

What is the InChIKey of 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is HTULGILMWVINBM-LFIBNONCSA-N. The full InChI is InChI=1S/C26H20ClNO3/c27-21-14-12-20(13-15-21)24-23(22(29)16-11-18-7-3-1-4-8-18)25(30)26(31)28(24)17-19-9-5-2-6-10-19/h1-16,24,30H,17H2/b16-11+.

What are the key properties of 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 429.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(4-chlorophenyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6190247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).