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

C28H33NO5 — CID 6189883

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

2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189883) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189883
• Molecular Formula: C28H33NO5
• Molecular Weight: 463.57 g/mol
• Exact Mass: 463.24
• IUPAC Name: 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOC)cc1
• InChI: InChI=1S/C28H33NO5/c1-3-4-5-9-19-34-23-15-13-22(14-16-23)26-25(27(31)28(32)29(26)18-20-33-2)24(30)17-12-21-10-7-6-8-11-21/h6-8,10-17,26,31H,3-5,9,18-20H2,1-2H3/b17-12+
• InChIKey: IYNIJTWOIZXARB-SFQUDFHCSA-N
• XLogP: 5.27
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189883) is 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCCOc1ccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCOC)cc1.

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

The InChIKey is IYNIJTWOIZXARB-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H33NO5/c1-3-4-5-9-19-34-23-15-13-22(14-16-23)26-25(27(31)28(32)29(26)18-20-33-2)24(30)17-12-21-10-7-6-8-11-21/h6-8,10-17,26,31H,3-5,9,18-20H2,1-2H3/b17-12+.

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

2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 463.57 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).