4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one

C28H31N3O6 — CID 58365734

About 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 58365734) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 58365734
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one
• SMILES: COCCCOc1ccccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1
• InChI: InChI=1S/C28H31N3O6/c1-17(2)16-22(32)24-25(21-8-5-6-9-23(21)36-15-7-14-35-4)31(28(34)26(24)33)20-12-10-19(11-13-20)27-29-18(3)37-30-27/h5-6,8-13,17,25,33H,7,14-16H2,1-4H3
• InChIKey: OVVRKFMNXSZSBZ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 114.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one (CID 58365734) is 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one is COCCCOc1ccccc1C1C(C(=O)CC(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1.

What is the InChIKey of 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one?

The InChIKey is OVVRKFMNXSZSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-17(2)16-22(32)24-25(21-8-5-6-9-23(21)36-15-7-14-35-4)31(28(34)26(24)33)20-12-10-19(11-13-20)27-29-18(3)37-30-27/h5-6,8-13,17,25,33H,7,14-16H2,1-4H3.

What are the key properties of 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one?

4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 505.57 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[2-(3-methoxypropoxy)phenyl]-3-(3-methylbutanoyl)-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).