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

C30H25NO7 — CID 108683418

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

methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate (PubChem CID 108683418) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108683418
• Molecular Formula: C30H25NO7
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.16
• IUPAC Name: methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate
• SMILES: CCc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1
• InChI: InChI=1S/C30H25NO7/c1-4-17-8-10-18(11-9-17)25-24(26(32)23-16-20-6-5-7-22(36-2)28(20)38-23)27(33)29(34)31(25)21-14-12-19(13-15-21)30(35)37-3/h5-16,25,33H,4H2,1-3H3
• InChIKey: UUTSLOXFBWYZKP-UHFFFAOYSA-N
• XLogP: 5.57
• 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	511.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate (CID 108683418) is methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is CCc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1.

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

The InChIKey is UUTSLOXFBWYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-4-17-8-10-18(11-9-17)25-24(26(32)23-16-20-6-5-7-22(36-2)28(20)38-23)27(33)29(34)31(25)21-14-12-19(13-15-21)30(35)37-3/h5-16,25,33H,4H2,1-3H3.

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

methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate has a molecular weight of 511.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).