3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C31H29NO5 — CID 108720361

About 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108720361) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108720361
• Molecular Formula: C31H29NO5
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.20
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: CC(C)Oc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C31H29NO5/c1-18(2)20-9-13-23(14-10-20)32-28(21-11-15-24(16-12-21)36-19(3)4)27(30(34)31(32)35)29(33)26-17-22-7-5-6-8-25(22)37-26/h5-19,28,34H,1-4H3
• InChIKey: ZRVOWVLBCOMZBJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108720361) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)Oc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is ZRVOWVLBCOMZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-18(2)20-9-13-23(14-10-20)32-28(21-11-15-24(16-12-21)36-19(3)4)27(30(34)31(32)35)29(33)26-17-22-7-5-6-8-25(22)37-26/h5-19,28,34H,1-4H3.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 495.58 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108720361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).