3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one

C25H20ClF2NO3 — CID 146576682

IUPAC3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
SMILESCc1cc(F)c(Oc2ccc(C(C)(C)O)cc2-n2cc(Cl)c(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C25H20ClF2NO3/c1-14-10-18(27)24(19(28)11-14)32-22-9-8-15(25(2,3)31)12-21(22)29-13-17(26)23(30)16-6-4-5-7-20(16)29/h4-13,31H,1-3H3
InChIKeyIAUZKKICRDBTEJ-UHFFFAOYSA-N
MW455.89 g/mol
LogP6.25
Rot. Bonds4

About 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one

3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one (PubChem CID 146576682) has the molecular formula C25H20ClF2NO3 and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one.

Molecular Properties

Compound Name3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
PubChem CID146576682
Molecular FormulaC25H20ClF2NO3
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one
SMILESCc1cc(F)c(Oc2ccc(C(C)(C)O)cc2-n2cc(Cl)c(=O)c3ccccc32)c(F)c1
InChIInChI=1S/C25H20ClF2NO3/c1-14-10-18(27)24(19(28)11-14)32-22-9-8-15(25(2,3)31)12-21(22)29-13-17(26)23(30)16-6-4-5-7-20(16)29/h4-13,31H,1-3H3
InChIKeyIAUZKKICRDBTEJ-UHFFFAOYSA-N
XLogP6.25
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
CID 146576688
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-methoxy-5-methylpyridin-4-one
CID 146576118
N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxothieno[3,2-b]pyridine-2-carboxamide
CID 146575719
1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-nitrophenyl]-3-methylquinolin-4-one
CID 146524981
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]acetamide
CID 146525084
1-[2-(2,4-difluoro-6-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-5H-cyclopenta[b]pyridin-4-one
CID 159197299
N-[4-(4-fluoro-2,6-dimethylphenoxy)-3-(3-methyl-4-oxoquinolin-1-yl)phenyl]ethanesulfonamide
CID 146525058
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 146575597
2-[1-(2,5-dimethylphenyl)indol-3-yl]propan-2-ol
CID 156634893
1-(3-chloro-4-fluorophenyl)-5-(2-hydroxypropan-2-yl)-2-methylpyridin-4-one
CID 82420472
2-[1-(4-methylphenyl)indol-3-yl]propan-2-ol
CID 175094340
2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
CID 167107139

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The IUPAC name of 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one (CID 146576682) is 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one.
What is the SMILES notation for 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The canonical SMILES for 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one is Cc1cc(F)c(Oc2ccc(C(C)(C)O)cc2-n2cc(Cl)c(=O)c3ccccc32)c(F)c1.
What is the InChIKey of 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
The InChIKey is IAUZKKICRDBTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO3/c1-14-10-18(27)24(19(28)11-14)32-22-9-8-15(25(2,3)31)12-21(22)29-13-17(26)23(30)16-6-4-5-7-20(16)29/h4-13,31H,1-3H3.
What are the key properties of 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one?
3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one has a molecular weight of 455.89 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(2,6-difluoro-4-methylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]quinolin-4-one is sourced from PubChem (CID 146576682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).