(2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C26H21NO3 — CID 1046701

About (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 1046701) has the molecular formula C26H21NO3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 1046701
• Molecular Formula: C26H21NO3
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.15
• IUPAC Name: (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1
• InChI: InChI=1S/C26H21NO3/c1-18-12-15-21(16-13-18)27-24(20-10-6-3-7-11-20)23(25(29)26(27)30)22(28)17-14-19-8-4-2-5-9-19/h2-17,24,29H,1H3/b17-14+/t24-/m0/s1
• InChIKey: AEASYVZYAQJXBT-DTKKNGCVSA-N
• XLogP: 5.18
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.18
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 (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 1046701) is (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1.

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

The InChIKey is AEASYVZYAQJXBT-DTKKNGCVSA-N. The full InChI is InChI=1S/C26H21NO3/c1-18-12-15-21(16-13-18)27-24(20-10-6-3-7-11-20)23(25(29)26(27)30)22(28)17-14-19-8-4-2-5-9-19/h2-17,24,29H,1H3/b17-14+/t24-/m0/s1.

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

(2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 395.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-1-(4-methylphenyl)-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 1046701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).