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

C30H27NO6 — CID 108721492

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (PubChem CID 108721492) 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-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 108721492
• Molecular Formula: C30H27NO6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.18
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(OC(C)C)c2)cc1
• InChI: InChI=1S/C30H27NO6/c1-18(2)36-23-9-6-8-21(15-23)27-26(28(32)25-16-20-7-4-5-10-24(20)37-25)29(33)30(34)31(27)17-19-11-13-22(35-3)14-12-19/h4-16,18,27,33H,17H2,1-3H3
• InChIKey: FJCJAEOCBUDNPN-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-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one (CID 108721492) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is COc1ccc(CN2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(OC(C)C)c2)cc1.

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

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

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-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-1-[(4-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108721492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).