3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one

C30H27NO6 — CID 108699939

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 108699939) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
• PubChem CID: 108699939
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
• SMILES: COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C30H27NO6/c1-18(2)36-23-12-6-8-19(14-23)17-31-27(21-10-7-11-22(15-21)35-3)26(29(33)30(31)34)28(32)25-16-20-9-4-5-13-24(20)37-25/h4-16,18,27,33H,17H2,1-3H3
• InChIKey: RYAHKGCCSCSERX-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one (CID 108699939) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2cccc(OC(C)C)c2)c1.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The InChIKey is RYAHKGCCSCSERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c1-18(2)36-23-12-6-8-19(14-23)17-31-27(21-10-7-11-22(15-21)35-3)26(29(33)30(31)34)28(32)25-16-20-9-4-5-13-24(20)37-25/h4-16,18,27,33H,17H2,1-3H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 497.55 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108699939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).