3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

C28H19ClF3NO5 — CID 108694587

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccc(C(F)(F)F)c4)C3c3ccccc3)oc12
InChIInChI=1S/C28H19ClF3NO5/c1-37-21-13-19(29)11-17-12-20(38-26(17)21)24(34)22-23(16-7-3-2-4-8-16)33(27(36)25(22)35)14-15-6-5-9-18(10-15)28(30,31)32/h2-13,23,35H,14H2,1H3
InChIKeyXCDQVFUCFVOMOS-UHFFFAOYSA-N
MW541.91 g/mol
LogP6.89
Rot. Bonds6

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108694587) has the molecular formula C28H19ClF3NO5 and a molecular weight of 541.91 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
PubChem CID108694587
Molecular FormulaC28H19ClF3NO5
Molecular Weight541.91 g/mol
Exact Mass541.09
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccc(C(F)(F)F)c4)C3c3ccccc3)oc12
InChIInChI=1S/C28H19ClF3NO5/c1-37-21-13-19(29)11-17-12-20(38-26(17)21)24(34)22-23(16-7-3-2-4-8-16)33(27(36)25(22)35)14-15-6-5-9-18(10-15)28(30,31)32/h2-13,23,35H,14H2,1H3
InChIKeyXCDQVFUCFVOMOS-UHFFFAOYSA-N
XLogP6.89
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
2-(4-tert-butylphenyl)-3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108719363
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694543
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682201
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108720840
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682288
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108647906
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632062

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (CID 108694587) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccc(C(F)(F)F)c4)C3c3ccccc3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The InChIKey is XCDQVFUCFVOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3NO5/c1-37-21-13-19(29)11-17-12-20(38-26(17)21)24(34)22-23(16-7-3-2-4-8-16)33(27(36)25(22)35)14-15-6-5-9-18(10-15)28(30,31)32/h2-13,23,35H,14H2,1H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 541.91 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108694587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).