3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C25H13BrF3NO4 — CID 108601594

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H13BrF3NO4/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-4-15(27)5-2-12)30(25(33)24(21)32)18-11-16(28)6-7-17(18)29/h1-11,22,32H
InChIKeyXPRZAFSWUMSKTJ-UHFFFAOYSA-N
MW528.28 g/mol
LogP6.40
Rot. Bonds4

About 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108601594) has the molecular formula C25H13BrF3NO4 and a molecular weight of 528.28 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108601594
Molecular FormulaC25H13BrF3NO4
Molecular Weight528.28 g/mol
Exact Mass527.00
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H13BrF3NO4/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-4-15(27)5-2-12)30(25(33)24(21)32)18-11-16(28)6-7-17(18)29/h1-11,22,32H
InChIKeyXPRZAFSWUMSKTJ-UHFFFAOYSA-N
XLogP6.40
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.28
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108639768
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-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659766
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,5-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679342
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)-1-(3,5-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108669180
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)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582448
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-fluorophenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628999
3-(1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659724

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108601594) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)C1c1ccc(F)cc1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is XPRZAFSWUMSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrF3NO4/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-4-15(27)5-2-12)30(25(33)24(21)32)18-11-16(28)6-7-17(18)29/h1-11,22,32H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 528.28 g/mol, XLogP of 6.40, 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)-1-(2,5-difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108601594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).