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

C30H25NO7 — CID 4730210

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

methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 4730210) has the molecular formula C30H25NO7 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
• PubChem CID: 4730210
• Molecular Formula: C30H25NO7
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.16
• IUPAC Name: methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H25NO7/c1-36-22-10-6-9-21-17-23(38-28(21)22)26(32)24-25(19-11-13-20(14-12-19)30(35)37-2)31(29(34)27(24)33)16-15-18-7-4-3-5-8-18/h3-14,17,25,33H,15-16H2,1-2H3
• InChIKey: KICZOQSDUFBEDN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate (CID 4730210) is methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate.

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

The canonical SMILES for methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is KICZOQSDUFBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-36-22-10-6-9-21-17-23(38-28(21)22)26(32)24-25(19-11-13-20(14-12-19)30(35)37-2)31(29(34)27(24)33)16-15-18-7-4-3-5-8-18/h3-14,17,25,33H,15-16H2,1-2H3.

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

methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 511.53 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-1-(2-phenylethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 4730210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).