(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one

C28H25NO5 — CID 1033522

About (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1033522) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 1033522
• Molecular Formula: C28H25NO5
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.17
• IUPAC Name: (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1
• InChI: InChI=1S/C28H25NO5/c1-28(2,3)19-12-10-17(11-13-19)24-23(25(30)22-15-18-7-4-5-9-21(18)34-22)26(31)27(32)29(24)16-20-8-6-14-33-20/h4-15,24,31H,16H2,1-3H3/t24-/m1/s1
• InChIKey: WLIFZJKHEORVAK-XMMPIXPASA-N
• XLogP: 6.10
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one (CID 1033522) is (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one.

What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1.

What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

The InChIKey is WLIFZJKHEORVAK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25NO5/c1-28(2,3)19-12-10-17(11-13-19)24-23(25(30)22-15-18-7-4-5-9-21(18)34-22)26(31)27(32)29(24)16-20-8-6-14-33-20/h4-15,24,31H,16H2,1-3H3/t24-/m1/s1.

What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one?

(2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 455.51 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1033522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).