ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

C29H23NO7 — CID 108699330

About ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate

ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108699330) has the molecular formula C29H23NO7 and a molecular weight of 497.50 g/mol. Its IUPAC name is ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108699330
• Molecular Formula: C29H23NO7
• Molecular Weight: 497.50 g/mol
• Exact Mass: 497.15
• IUPAC Name: ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(OC)c2)c1
• InChI: InChI=1S/C29H23NO7/c1-3-36-29(34)19-10-6-11-20(14-19)30-25(18-9-7-12-21(15-18)35-2)24(27(32)28(30)33)26(31)23-16-17-8-4-5-13-22(17)37-23/h4-16,25,32H,3H2,1-2H3
• InChIKey: QZVPCYMLSIPATM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?

The IUPAC name of ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108699330) is ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccc(OC)c2)c1.

What is the InChIKey of ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?

The InChIKey is QZVPCYMLSIPATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO7/c1-3-36-29(34)19-10-6-11-20(14-19)30-25(18-9-7-12-21(15-18)35-2)24(27(32)28(30)33)26(31)23-16-17-8-4-5-13-22(17)37-23/h4-16,25,32H,3H2,1-2H3.

What are the key properties of ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate?

ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 497.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108699330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).