3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C28H19ClF3NO5 — CID 108670569

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108670569) has the molecular formula C28H19ClF3NO5 and a molecular weight of 541.91 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• PubChem CID: 108670569
• Molecular Formula: C28H19ClF3NO5
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.09
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C(F)(F)F)cc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C28H19ClF3NO5/c1-14-4-3-5-15(10-14)23-22(24(34)20-12-16-11-18(29)13-21(37-2)26(16)38-20)25(35)27(36)33(23)19-8-6-17(7-9-19)28(30,31)32/h3-13,23,35H,1-2H3
• InChIKey: KGVDVVFJCQAFQH-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108670569) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C(F)(F)F)cc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?

The InChIKey is KGVDVVFJCQAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3NO5/c1-14-4-3-5-15(10-14)23-22(24(34)20-12-16-11-18(29)13-21(37-2)26(16)38-20)25(35)27(36)33(23)19-8-6-17(7-9-19)28(30,31)32/h3-13,23,35H,1-2H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 541.91 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108670569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).