5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one

C23H23F2NO — CID 167595176

IUPAC5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one
SMILESCCC(F)(F)CCC(=O)Cc1ccc2nc(C)c(-c3ccccc3)cc2c1
InChIInChI=1S/C23H23F2NO/c1-3-23(24,25)12-11-20(27)14-17-9-10-22-19(13-17)15-21(16(2)26-22)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3
InChIKeyIYWAPITWZRIROK-UHFFFAOYSA-N
MW367.44 g/mol
LogP6.15
Rot. Bonds7

About 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one

5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one (PubChem CID 167595176) has the molecular formula C23H23F2NO and a molecular weight of 367.44 g/mol. Its IUPAC name is 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one.

Molecular Properties

Compound Name5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one
PubChem CID167595176
Molecular FormulaC23H23F2NO
Molecular Weight367.44 g/mol
Exact Mass367.17
IUPAC Name5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one
SMILESCCC(F)(F)CCC(=O)Cc1ccc2nc(C)c(-c3ccccc3)cc2c1
InChIInChI=1S/C23H23F2NO/c1-3-23(24,25)12-11-20(27)14-17-9-10-22-19(13-17)15-21(16(2)26-22)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3
InChIKeyIYWAPITWZRIROK-UHFFFAOYSA-N
XLogP6.15
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-diphenylquinolin-6-yl)-5,5-difluoroheptan-2-one
CID 167693810
1-(2,3-diphenylquinolin-6-yl)-5-hydroxyheptan-2-one
CID 167696611
1-(2,3-dimethylquinoxalin-6-yl)-3-phenylpropan-2-one
CID 158965713
1-(2,3-diphenylquinolin-6-yl)-3-(1-methylpyrrolidin-3-yl)propan-2-one
CID 167561104
2-(6-ethyl-2-phenylquinolin-3-yl)ethanol
CID 59780476
(5R)-5-hydroxy-1-(3-methyl-2-phenyl-4-propanoylquinolin-6-yl)heptan-2-one
CID 167685594
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
2-[4-phenyl-3-(trifluoromethyl)phenyl]acetate
CID 152563260
[2-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxyhept-4-en-3-one;iridium
CID 156675957
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
2,3-dimethyl-6,7-diphenylquinoxaline
CID 163197223

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one?
The IUPAC name of 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one (CID 167595176) is 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one.
What is the SMILES notation for 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one?
The canonical SMILES for 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one is CCC(F)(F)CCC(=O)Cc1ccc2nc(C)c(-c3ccccc3)cc2c1.
What is the InChIKey of 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one?
The InChIKey is IYWAPITWZRIROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO/c1-3-23(24,25)12-11-20(27)14-17-9-10-22-19(13-17)15-21(16(2)26-22)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3.
What are the key properties of 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one?
5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one has a molecular weight of 367.44 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-(2-methyl-3-phenylquinolin-6-yl)heptan-2-one is sourced from PubChem (CID 167595176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).