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

C26H15ClF3NO6 — CID 108708067

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1c1ccc(O)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H15ClF3NO6/c27-15-3-10-19-14(11-15)12-20(36-19)23(33)21-22(13-1-6-17(32)7-2-13)31(25(35)24(21)34)16-4-8-18(9-5-16)37-26(28,29)30/h1-12,22,32,34H
InChIKeyYPTLFRROGRCHBK-UHFFFAOYSA-N
MW529.85 g/mol
LogP6.47
Rot. Bonds5

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

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 108708067) has the molecular formula C26H15ClF3NO6 and a molecular weight of 529.85 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID108708067
Molecular FormulaC26H15ClF3NO6
Molecular Weight529.85 g/mol
Exact Mass529.05
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1c1ccc(O)cc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C26H15ClF3NO6/c27-15-3-10-19-14(11-15)12-20(36-19)23(33)21-22(13-1-6-17(32)7-2-13)31(25(35)24(21)34)16-4-8-18(9-5-16)37-26(28,29)30/h1-12,22,32,34H
InChIKeyYPTLFRROGRCHBK-UHFFFAOYSA-N
XLogP6.47
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.85
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108673785
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108713186
[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
CID 108687667
1-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720490
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108669180
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108674481
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678737
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108678650

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 108708067) is 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc(OC(F)(F)F)cc2)C1c1ccc(O)cc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is YPTLFRROGRCHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF3NO6/c27-15-3-10-19-14(11-15)12-20(36-19)23(33)21-22(13-1-6-17(32)7-2-13)31(25(35)24(21)34)16-4-8-18(9-5-16)37-26(28,29)30/h1-12,22,32,34H.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 529.85 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108708067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).