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

C26H17BrClNO6 — CID 108681681

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C26H17BrClNO6/c1-34-20-8-6-16(12-18(20)28)29-23(13-3-2-4-17(30)10-13)22(25(32)26(29)33)24(31)21-11-14-9-15(27)5-7-19(14)35-21/h2-12,23,30,32H,1H3
InChIKeyUOOHKBJBHKQZST-UHFFFAOYSA-N
MW554.78 g/mol
LogP6.35
Rot. Bonds5

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

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108681681) has the molecular formula C26H17BrClNO6 and a molecular weight of 554.78 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108681681
Molecular FormulaC26H17BrClNO6
Molecular Weight554.78 g/mol
Exact Mass552.99
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C26H17BrClNO6/c1-34-20-8-6-16(12-18(20)28)29-23(13-3-2-4-17(30)10-13)22(25(32)26(29)33)24(31)21-11-14-9-15(27)5-7-19(14)35-21/h2-12,23,30,32H,1H3
InChIKeyUOOHKBJBHKQZST-UHFFFAOYSA-N
XLogP6.35
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605018
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-(3,4-difluorophenyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108688627
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methylphenyl)-2H-pyrrol-5-one
CID 108647665
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582708
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108681853
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669875
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)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-ethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108597798

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 108681681) is 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2cccc(O)c2)cc1Cl.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is UOOHKBJBHKQZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClNO6/c1-34-20-8-6-16(12-18(20)28)29-23(13-3-2-4-17(30)10-13)22(25(32)26(29)33)24(31)21-11-14-9-15(27)5-7-19(14)35-21/h2-12,23,30,32H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 554.78 g/mol, XLogP of 6.35, 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-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).