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

C25H14BrF2NO5 — CID 108583230

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)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)18-11-15(27)4-7-17(18)28/h1-11,22,30,32H
InChIKeyYEWOFRYVQIZRGD-UHFFFAOYSA-N
MW526.29 g/mol
LogP5.96
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108583230) 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-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108583230
Molecular FormulaC25H14BrF2NO5
Molecular Weight526.29 g/mol
Exact Mass525.00
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)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)18-11-15(27)4-7-17(18)28/h1-11,22,30,32H
InChIKeyYEWOFRYVQIZRGD-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

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CID 18854470
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 108583230) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2cc(F)ccc2F)C1c1ccc(O)cc1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is YEWOFRYVQIZRGD-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)18-11-15(27)4-7-17(18)28/h1-11,22,30,32H.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-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-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108583230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).