3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C26H14BrF4NO4 — CID 108679426

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C26H14BrF4NO4/c27-16-6-9-19-14(10-16)11-20(36-19)23(33)21-22(13-4-7-17(28)8-5-13)32(25(35)24(21)34)18-3-1-2-15(12-18)26(29,30)31/h1-12,22,34H
InChIKeyNZNRACOZEYNTKJ-UHFFFAOYSA-N
MW560.30 g/mol
LogP7.14
Rot. Bonds4

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108679426) has the molecular formula C26H14BrF4NO4 and a molecular weight of 560.30 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108679426
Molecular FormulaC26H14BrF4NO4
Molecular Weight560.30 g/mol
Exact Mass559.00
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C26H14BrF4NO4/c27-16-6-9-19-14(10-16)11-20(36-19)23(33)21-22(13-4-7-17(28)8-5-13)32(25(35)24(21)34)18-3-1-2-15(12-18)26(29,30)31/h1-12,22,34H
InChIKeyNZNRACOZEYNTKJ-UHFFFAOYSA-N
XLogP7.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.30
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-(3-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600043
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108601594
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 21008455
3-(5-chloro-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108706343
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108717191
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628999
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598404
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 108717104
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108669180

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108679426) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is NZNRACOZEYNTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrF4NO4/c27-16-6-9-19-14(10-16)11-20(36-19)23(33)21-22(13-4-7-17(28)8-5-13)32(25(35)24(21)34)18-3-1-2-15(12-18)26(29,30)31/h1-12,22,34H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 560.30 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108679426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).