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

C25H14BrClFNO4 — CID 108598404

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccccc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H14BrClFNO4/c26-15-6-9-19-14(10-15)11-20(33-19)23(30)21-22(13-4-2-1-3-5-13)29(25(32)24(21)31)16-7-8-18(28)17(27)12-16/h1-12,22,31H
InChIKeyPLQOAFIRRYHSCG-UHFFFAOYSA-N
MW526.75 g/mol
LogP6.77
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (PubChem CID 108598404) has the molecular formula C25H14BrClFNO4 and a molecular weight of 526.75 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
PubChem CID108598404
Molecular FormulaC25H14BrClFNO4
Molecular Weight526.75 g/mol
Exact Mass524.98
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccccc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H14BrClFNO4/c26-15-6-9-19-14(10-15)11-20(33-19)23(30)21-22(13-4-2-1-3-5-13)29(25(32)24(21)31)16-7-8-18(28)17(27)12-16/h1-12,22,31H
InChIKeyPLQOAFIRRYHSCG-UHFFFAOYSA-N
XLogP6.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.75
LogP ≤ 56.77
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)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
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-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
1-(3-chloro-4-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598387
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681681
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108599174
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108675875
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one (CID 108598404) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccccc1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
The InChIKey is PLQOAFIRRYHSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrClFNO4/c26-15-6-9-19-14(10-15)11-20(33-19)23(30)21-22(13-4-2-1-3-5-13)29(25(32)24(21)31)16-7-8-18(28)17(27)12-16/h1-12,22,31H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one has a molecular weight of 526.75 g/mol, XLogP of 6.77, 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-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108598404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).