4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

C29H23NO8 — CID 108689581

About 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid

4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (PubChem CID 108689581) has the molecular formula C29H23NO8 and a molecular weight of 513.50 g/mol. Its IUPAC name is 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
• PubChem CID: 108689581
• Molecular Formula: C29H23NO8
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.14
• IUPAC Name: 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
• SMILES: COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C29H23NO8/c1-36-20-7-3-5-18(13-20)24-23(25(31)22-14-19-6-4-8-21(37-2)27(19)38-22)26(32)28(33)30(24)15-16-9-11-17(12-10-16)29(34)35/h3-14,24,32H,15H2,1-2H3,(H,34,35)
• InChIKey: QRRWZLVZXAZNHN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid (CID 108689581) is 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?

The InChIKey is QRRWZLVZXAZNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO8/c1-36-20-7-3-5-18(13-20)24-23(25(31)22-14-19-6-4-8-21(37-2)27(19)38-22)26(32)28(33)30(24)15-16-9-11-17(12-10-16)29(34)35/h3-14,24,32H,15H2,1-2H3,(H,34,35).

What are the key properties of 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid?

4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid has a molecular weight of 513.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).