3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

C26H16ClF2NO6 — CID 108583229

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cc(F)ccc4F)C3c3ccc(O)cc3)oc12
InChIInChI=1S/C26H16ClF2NO6/c1-35-20-10-14(27)8-13-9-19(36-25(13)20)23(32)21-22(12-2-5-16(31)6-3-12)30(26(34)24(21)33)18-11-15(28)4-7-17(18)29/h2-11,22,31,33H,1H3
InChIKeyNXUIMRNJZYYFOQ-UHFFFAOYSA-N
MW511.86 g/mol
LogP5.86
Rot. Bonds5

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108583229) has the molecular formula C26H16ClF2NO6 and a molecular weight of 511.86 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108583229
Molecular FormulaC26H16ClF2NO6
Molecular Weight511.86 g/mol
Exact Mass511.06
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cc(F)ccc4F)C3c3ccc(O)cc3)oc12
InChIInChI=1S/C26H16ClF2NO6/c1-35-20-10-14(27)8-13-9-19(36-25(13)20)23(32)21-22(12-2-5-16(31)6-3-12)30(26(34)24(21)33)18-11-15(28)4-7-17(18)29/h2-11,22,31,33H,1H3
InChIKeyNXUIMRNJZYYFOQ-UHFFFAOYSA-N
XLogP5.86
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108639769
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 108639249
4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
CID 108601419
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108698263
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(5-chloro-2-methylphenyl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108701166
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,5-dimethoxyphenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108682897
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
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-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108618571
1-(2,5-difluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659767
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one (CID 108583229) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4cc(F)ccc4F)C3c3ccc(O)cc3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is NXUIMRNJZYYFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF2NO6/c1-35-20-10-14(27)8-13-9-19(36-25(13)20)23(32)21-22(12-2-5-16(31)6-3-12)30(26(34)24(21)33)18-11-15(28)4-7-17(18)29/h2-11,22,31,33H,1H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one has a molecular weight of 511.86 g/mol, XLogP of 5.86, 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)-1-(2,5-difluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108583229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).