1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

C27H20FNO5 — CID 108618657

About 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one

1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108618657) has the molecular formula C27H20FNO5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108618657
• Molecular Formula: C27H20FNO5
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.13
• IUPAC Name: 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(F)cc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C27H20FNO5/c1-15-5-3-6-16(13-15)23-22(25(31)27(32)29(23)19-11-9-18(28)10-12-19)24(30)21-14-17-7-4-8-20(33-2)26(17)34-21/h3-14,23,31H,1-2H3
• InChIKey: LSYPHUKBASDDHI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one (CID 108618657) is 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(F)cc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?

The InChIKey is LSYPHUKBASDDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNO5/c1-15-5-3-6-16(13-15)23-22(25(31)27(32)29(23)19-11-9-18(28)10-12-19)24(30)21-14-17-7-4-8-20(33-2)26(17)34-21/h3-14,23,31H,1-2H3.

What are the key properties of 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one?

1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 457.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108618657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).