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

C27H29NO5 — CID 108601956

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108601956) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108601956
• Molecular Formula: C27H29NO5
• Molecular Weight: 447.53 g/mol
• Exact Mass: 447.20
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: CC(C)OCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H29NO5/c1-16(2)18-9-11-19(12-10-18)24-23(26(30)27(31)28(24)13-14-32-17(3)4)25(29)22-15-20-7-5-6-8-21(20)33-22/h5-12,15-17,24,30H,13-14H2,1-4H3
• InChIKey: DWHSNAOYLWFOIF-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.53
LogP ≤ 5	5.56
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-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108601956) is 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)OCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(C)C)cc1.

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

The InChIKey is DWHSNAOYLWFOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-16(2)18-9-11-19(12-10-18)24-23(26(30)27(31)28(24)13-14-32-17(3)4)25(29)22-15-20-7-5-6-8-21(20)33-22/h5-12,15-17,24,30H,13-14H2,1-4H3.

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

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 447.53 g/mol, XLogP of 5.56, 8 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-1-(2-propan-2-yloxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108601956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).