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

C26H18BrNO5 — CID 108639337

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(O)c(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)c1
InChIInChI=1S/C26H18BrNO5/c1-14-7-9-19(29)18(11-14)28-23(15-5-3-2-4-6-15)22(25(31)26(28)32)24(30)21-13-16-12-17(27)8-10-20(16)33-21/h2-13,23,29,31H,1H3
InChIKeyBZJYKRNPHFARGN-UHFFFAOYSA-N
MW504.34 g/mol
LogP5.99
Rot. Bonds4

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

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one (PubChem CID 108639337) has the molecular formula C26H18BrNO5 and a molecular weight of 504.34 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
PubChem CID108639337
Molecular FormulaC26H18BrNO5
Molecular Weight504.34 g/mol
Exact Mass503.04
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
SMILESCc1ccc(O)c(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)c1
InChIInChI=1S/C26H18BrNO5/c1-14-7-9-19(29)18(11-14)28-23(15-5-3-2-4-6-15)22(25(31)26(28)32)24(30)21-13-16-12-17(27)8-10-20(16)33-21/h2-13,23,29,31H,1H3
InChIKeyBZJYKRNPHFARGN-UHFFFAOYSA-N
XLogP5.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-1-(2,5-dimethylphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108582448
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584704
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)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 108640305
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639336
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)-4-hydroxy-2-(2-methylphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108651020
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108620138
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)-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-chloro-4-fluorophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108598404

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one (CID 108639337) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one is Cc1ccc(O)c(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccccc2)c1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one?
The InChIKey is BZJYKRNPHFARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO5/c1-14-7-9-19(29)18(11-14)28-23(15-5-3-2-4-6-15)22(25(31)26(28)32)24(30)21-13-16-12-17(27)8-10-20(16)33-21/h2-13,23,29,31H,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one has a molecular weight of 504.34 g/mol, XLogP of 5.99, 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)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108639337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).