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

C29H22BrNO7 — CID 108697592

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

ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108697592) has the molecular formula C29H22BrNO7 and a molecular weight of 576.40 g/mol. Its IUPAC name is ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108697592
• Molecular Formula: C29H22BrNO7
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.06
• IUPAC Name: ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H22BrNO7/c1-3-37-29(35)17-4-9-20(10-5-17)31-25(16-6-11-21(36-2)12-7-16)24(27(33)28(31)34)26(32)23-15-18-14-19(30)8-13-22(18)38-23/h4-15,25,33H,3H2,1-2H3
• InChIKey: FAPIAVSFGQVURN-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108697592) is ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(OC)cc2)cc1.

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

The InChIKey is FAPIAVSFGQVURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrNO7/c1-3-37-29(35)17-4-9-20(10-5-17)31-25(16-6-11-21(36-2)12-7-16)24(27(33)28(31)34)26(32)23-15-18-14-19(30)8-13-22(18)38-23/h4-15,25,33H,3H2,1-2H3.

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

ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 576.40 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108697592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).