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

C27H17ClF3NO6 — CID 108682201

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C(F)(F)F)c4)C3c3cccc(O)c3)oc12
InChIInChI=1S/C27H17ClF3NO6/c1-37-20-12-16(28)8-14-10-19(38-25(14)20)23(34)21-22(13-4-2-7-18(33)9-13)32(26(36)24(21)35)17-6-3-5-15(11-17)27(29,30)31/h2-12,22,33,35H,1H3
InChIKeyHRFVSXDNFCPCBC-UHFFFAOYSA-N
MW543.88 g/mol
LogP6.60
Rot. Bonds5

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108682201) has the molecular formula C27H17ClF3NO6 and a molecular weight of 543.88 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108682201
Molecular FormulaC27H17ClF3NO6
Molecular Weight543.88 g/mol
Exact Mass543.07
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C(F)(F)F)c4)C3c3cccc(O)c3)oc12
InChIInChI=1S/C27H17ClF3NO6/c1-37-20-12-16(28)8-14-10-19(38-25(14)20)23(34)21-22(13-4-2-7-18(33)9-13)32(26(36)24(21)35)17-6-3-5-15(11-17)27(29,30)31/h2-12,22,33,35H,1H3
InChIKeyHRFVSXDNFCPCBC-UHFFFAOYSA-N
XLogP6.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.88
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108670569
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108681853
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618571
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108698765
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
N-[3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108667100
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108602611
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108580942
ethyl 3-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108697678
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108652672
2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108607628

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108682201) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cccc(C(F)(F)F)c4)C3c3cccc(O)c3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is HRFVSXDNFCPCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3NO6/c1-37-20-12-16(28)8-14-10-19(38-25(14)20)23(34)21-22(13-4-2-7-18(33)9-13)32(26(36)24(21)35)17-6-3-5-15(11-17)27(29,30)31/h2-12,22,33,35H,1H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 543.88 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108682201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).