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

C27H23NO4 — CID 41021135

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

(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 41021135) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 41021135
• Molecular Formula: C27H23NO4
• Molecular Weight: 425.48 g/mol
• Exact Mass: 425.16
• IUPAC Name: (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1
• InChI: InChI=1S/C27H23NO4/c1-18-7-6-10-21(17-18)28-25(20-12-14-22(32-2)15-13-20)24(26(30)27(28)31)23(29)16-11-19-8-4-3-5-9-19/h3-17,25,30H,1-2H3/b16-11+/t25-/m0/s1
• InChIKey: IPUYFPMFIOIFJD-CVYRBCPQSA-N
• XLogP: 5.19
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.48
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 41021135) is (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1.

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

The InChIKey is IPUYFPMFIOIFJD-CVYRBCPQSA-N. The full InChI is InChI=1S/C27H23NO4/c1-18-7-6-10-21(17-18)28-25(20-12-14-22(32-2)15-13-20)24(26(30)27(28)31)23(29)16-11-19-8-4-3-5-9-19/h3-17,25,30H,1-2H3/b16-11+/t25-/m0/s1.

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

(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 425.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 41021135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).