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

C27H17ClF3NO5 — CID 108713186

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H17ClF3NO5/c1-14-3-2-4-15(11-14)23-22(24(33)21-13-16-12-17(28)5-10-20(16)36-21)25(34)26(35)32(23)18-6-8-19(9-7-18)37-27(29,30)31/h2-13,23,34H,1H3
InChIKeyPIRQJZVTSZQGBO-UHFFFAOYSA-N
MW527.88 g/mol
LogP7.08
Rot. Bonds5

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108713186) has the molecular formula C27H17ClF3NO5 and a molecular weight of 527.88 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID108713186
Molecular FormulaC27H17ClF3NO5
Molecular Weight527.88 g/mol
Exact Mass527.07
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H17ClF3NO5/c1-14-3-2-4-15(11-14)23-22(24(33)21-13-16-12-17(28)5-10-20(16)36-21)25(34)26(35)32(23)18-6-8-19(9-7-18)37-27(29,30)31/h2-13,23,34H,1H3
InChIKeyPIRQJZVTSZQGBO-UHFFFAOYSA-N
XLogP7.08
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-phenoxyphenyl)-2H-pyrrol-5-one
CID 108714404
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108708067
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
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3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584704
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108698765
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethoxyphenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584359
4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
CID 108671611
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702120
3-(5-chloro-1-benzofuran-2-carbonyl)-1-cyclopentyl-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108620483
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108670569
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5,6-difluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108714665

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 108713186) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is PIRQJZVTSZQGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3NO5/c1-14-3-2-4-15(11-14)23-22(24(33)21-13-16-12-17(28)5-10-20(16)36-21)25(34)26(35)32(23)18-6-8-19(9-7-18)37-27(29,30)31/h2-13,23,34H,1H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 527.88 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108713186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).