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

C26H16BrF2NO6 — CID 108688627

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)cc1O
InChIInChI=1S/C26H16BrF2NO6/c1-35-20-6-2-12(9-18(20)31)23-22(24(32)21-10-13-8-14(27)3-7-19(13)36-21)25(33)26(34)30(23)15-4-5-16(28)17(29)11-15/h2-11,23,31,33H,1H3
InChIKeyVZCWXSKBJIACPD-UHFFFAOYSA-N
MW556.32 g/mol
LogP5.97
Rot. Bonds5

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108688627) has the molecular formula C26H16BrF2NO6 and a molecular weight of 556.32 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108688627
Molecular FormulaC26H16BrF2NO6
Molecular Weight556.32 g/mol
Exact Mass555.01
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)cc1O
InChIInChI=1S/C26H16BrF2NO6/c1-35-20-6-2-12(9-18(20)31)23-22(24(32)21-10-13-8-14(27)3-7-19(13)36-21)25(33)26(34)30(23)15-4-5-16(28)17(29)11-15/h2-11,23,31,33H,1H3
InChIKeyVZCWXSKBJIACPD-UHFFFAOYSA-N
XLogP5.97
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.32
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108663929
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)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108664016
3-(1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688756
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795
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)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598404
1-(3,4-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584183
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682898
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one (CID 108688627) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2c2ccc(F)c(F)c2)cc1O.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is VZCWXSKBJIACPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BrF2NO6/c1-35-20-6-2-12(9-18(20)31)23-22(24(32)21-10-13-8-14(27)3-7-19(13)36-21)25(33)26(34)30(23)15-4-5-16(28)17(29)11-15/h2-11,23,31,33H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 556.32 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108688627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).