2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

C36H33NO5 — CID 4697628

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4697628) has the molecular formula C36H33NO5 and a molecular weight of 559.66 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4697628
• Molecular Formula: C36H33NO5
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C36H33NO5/c1-2-41-32-24-29(19-21-31(32)42-25-28-16-10-5-11-17-28)34-33(30(38)20-18-26-12-6-3-7-13-26)35(39)36(40)37(34)23-22-27-14-8-4-9-15-27/h3-21,24,34,39H,2,22-23,25H2,1H3
• InChIKey: CMXOROIJMLFILU-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4697628) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1.

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

The InChIKey is CMXOROIJMLFILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO5/c1-2-41-32-24-29(19-21-31(32)42-25-28-16-10-5-11-17-28)34-33(30(38)20-18-26-12-6-3-7-13-26)35(39)36(40)37(34)23-22-27-14-8-4-9-15-27/h3-21,24,34,39H,2,22-23,25H2,1H3.

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

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 559.66 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(2-phenylethyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4697628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).