1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C32H33NO4 — CID 4697533

About 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697533) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697533
• Molecular Formula: C32H33NO4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.24
• IUPAC Name: 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C32H33NO4/c1-2-3-4-11-22-37-27-19-17-26(18-20-27)30-29(28(34)21-16-24-12-7-5-8-13-24)31(35)32(36)33(30)23-25-14-9-6-10-15-25/h5-10,12-21,30,35H,2-4,11,22-23H2,1H3
• InChIKey: KUHITCFBDQUYHH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697533) is 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is KUHITCFBDQUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-2-3-4-11-22-37-27-19-17-26(18-20-27)30-29(28(34)21-16-24-12-7-5-8-13-24)31(35)32(36)33(30)23-25-14-9-6-10-15-25/h5-10,12-21,30,35H,2-4,11,22-23H2,1H3.

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

1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 495.62 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-(4-hexoxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).