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

C30H25NO8 — CID 108699286

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

ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108699286) has the molecular formula C30H25NO8 and a molecular weight of 527.53 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108699286
• Molecular Formula: C30H25NO8
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.16
• IUPAC Name: ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H25NO8/c1-4-38-30(35)17-11-13-20(14-12-17)31-25(18-7-5-9-21(15-18)36-2)24(27(33)29(31)34)26(32)23-16-19-8-6-10-22(37-3)28(19)39-23/h5-16,25,33H,4H2,1-3H3
• InChIKey: UOSVLHDXUIIMSP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 115.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108699286) is ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2cccc(OC)c2)cc1.

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

The InChIKey is UOSVLHDXUIIMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO8/c1-4-38-30(35)17-11-13-20(14-12-17)31-25(18-7-5-9-21(15-18)36-2)24(27(33)29(31)34)26(32)23-16-19-8-6-10-22(37-3)28(19)39-23/h5-16,25,33H,4H2,1-3H3.

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

ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 527.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108699286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).