4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one

C31H29NO7 — CID 108699982

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 108699982) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
• PubChem CID: 108699982
• Molecular Formula: C31H29NO7
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.19
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
• SMILES: COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2cccc(OC(C)C)c2)c1
• InChI: InChI=1S/C31H29NO7/c1-18(2)38-23-12-5-8-19(14-23)17-32-27(20-9-6-11-22(15-20)36-3)26(29(34)31(32)35)28(33)25-16-21-10-7-13-24(37-4)30(21)39-25/h5-16,18,27,34H,17H2,1-4H3
• InChIKey: MPETXWUDTYDCGS-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one (CID 108699982) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2cccc(OC(C)C)c2)c1.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

The InChIKey is MPETXWUDTYDCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7/c1-18(2)38-23-12-5-8-19(14-23)17-32-27(20-9-6-11-22(15-20)36-3)26(29(34)31(32)35)28(33)25-16-21-10-7-13-24(37-4)30(21)39-25/h5-16,18,27,34H,17H2,1-4H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 527.57 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108699982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).