1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C30H27NO8 — CID 4861955

About 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4861955) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4861955
• Molecular Formula: C30H27NO8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.17
• IUPAC Name: 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C30H27NO8/c1-35-20-12-8-11-18-13-21(39-28(18)20)26(32)24-25(19-14-22(36-2)29(38-4)23(15-19)37-3)31(30(34)27(24)33)16-17-9-6-5-7-10-17/h5-15,25,33H,16H2,1-4H3
• InChIKey: CSCVTAFZLYFITG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 107.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 4861955) is 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)cc(OC)c1OC.

What is the InChIKey of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is CSCVTAFZLYFITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-35-20-12-8-11-18-13-21(39-28(18)20)26(32)24-25(19-14-22(36-2)29(38-4)23(15-19)37-3)31(30(34)27(24)33)16-17-9-6-5-7-10-17/h5-15,25,33H,16H2,1-4H3.

What are the key properties of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?

1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 529.55 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4861955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).