3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

C28H19BrF3NO5 — CID 108698019

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H19BrF3NO5/c1-37-20-8-5-16(6-9-20)24-23(25(34)22-13-17-12-19(29)7-10-21(17)38-22)26(35)27(36)33(24)14-15-3-2-4-18(11-15)28(30,31)32/h2-13,24,35H,14H2,1H3
InChIKeyLUFRNBRMYINRIF-UHFFFAOYSA-N
MW586.36 g/mol
LogP7.00
Rot. Bonds6

About 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108698019) has the molecular formula C28H19BrF3NO5 and a molecular weight of 586.36 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
PubChem CID108698019
Molecular FormulaC28H19BrF3NO5
Molecular Weight586.36 g/mol
Exact Mass585.04
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H19BrF3NO5/c1-37-20-8-5-16(6-9-20)24-23(25(34)22-13-17-12-19(29)7-10-21(17)38-22)26(35)27(36)33(24)14-15-3-2-4-18(11-15)28(30,31)32/h2-13,24,35H,14H2,1H3
InChIKeyLUFRNBRMYINRIF-UHFFFAOYSA-N
XLogP7.00
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.36
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576638
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720754
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609711
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721624
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694543
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108719190
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108696334
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108679426
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108601073
ethyl 4-[3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697592
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(4-ethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108575795

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (CID 108698019) is 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cc4cc(Br)ccc4o3)=C(O)C(=O)N2Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The InChIKey is LUFRNBRMYINRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF3NO5/c1-37-20-8-5-16(6-9-20)24-23(25(34)22-13-17-12-19(29)7-10-21(17)38-22)26(35)27(36)33(24)14-15-3-2-4-18(11-15)28(30,31)32/h2-13,24,35H,14H2,1H3.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 586.36 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 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-2-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108698019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).