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

C25H14BrF2NO5 — CID 108582014

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H14BrF2NO5/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-5-16(30)6-2-12)29(25(33)24(21)32)15-4-7-17(27)18(28)11-15/h1-11,22,30,32H
InChIKeyMDJJUSDHLRHBGM-UHFFFAOYSA-N
MW526.29 g/mol
LogP5.96
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108582014) has the molecular formula C25H14BrF2NO5 and a molecular weight of 526.29 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108582014
Molecular FormulaC25H14BrF2NO5
Molecular Weight526.29 g/mol
Exact Mass525.00
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H14BrF2NO5/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-5-16(30)6-2-12)29(25(33)24(21)32)15-4-7-17(27)18(28)11-15/h1-11,22,30,32H
InChIKeyMDJJUSDHLRHBGM-UHFFFAOYSA-N
XLogP5.96
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.29
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-N-(4-fluorophenyl)-N-methyl-1-benzofuran-2-carboxamide
CID 166476089
7-bromo-1-(2-fluorophenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2968661
(5-Bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4806848
7-bromo-2-(4-fluorophenyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854308
7-bromo-1-(4-fluorophenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854407
7-bromo-1,2-bis(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854416
7-bromo-1-(4-hydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854468
7-bromo-2-(4-fluorophenyl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854470
7-bromo-1-(4-ethoxyphenyl)-2-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854506
7-bromo-2-(4-fluorophenyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854578
7-bromo-2-(4-fluorophenyl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854596
7-bromo-2-(4-fluorophenyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854668

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 108582014) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is MDJJUSDHLRHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrF2NO5/c26-14-3-8-19-13(9-14)10-20(34-19)23(31)21-22(12-1-5-16(30)6-2-12)29(25(33)24(21)32)15-4-7-17(27)18(28)11-15/h1-11,22,30,32H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 526.29 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108582014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).