2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

C27H27NO5S — CID 58365495

About 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one

2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (PubChem CID 58365495) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 58365495
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
• SMILES: CCOCOc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
• InChI: InChI=1S/C27H27NO5S/c1-4-32-16-33-22-8-6-5-7-21(22)24-23(25(29)17(2)3)26(30)27(31)28(24)20-11-9-18(10-12-20)19-13-14-34-15-19/h5-15,17,24,30H,4,16H2,1-3H3
• InChIKey: WXOJZVOJKVHMLN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one (CID 58365495) is 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is CCOCOc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1.

What is the InChIKey of 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

The InChIKey is WXOJZVOJKVHMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-32-16-33-22-8-6-5-7-21(22)24-23(25(29)17(2)3)26(30)27(31)28(24)20-11-9-18(10-12-20)19-13-14-34-15-19/h5-15,17,24,30H,4,16H2,1-3H3.

What are the key properties of 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one?

2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 477.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(ethoxymethoxy)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 58365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).