1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one

C22H27FO2 — CID 57002344

IUPAC1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one
SMILESCCC(O)CC(=O)CCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H27FO2/c1-5-18(24)13-19(25)7-8-20-15(3)10-14(2)11-21(20)17-6-9-22(23)16(4)12-17/h6,9-12,18,24H,5,7-8,13H2,1-4H3
InChIKeyUNXKQMBBJSATNU-UHFFFAOYSA-N
MW342.45 g/mol
LogP5.08
Rot. Bonds7

About 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one

1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one (PubChem CID 57002344) has the molecular formula C22H27FO2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one.

Molecular Properties

Compound Name1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one
PubChem CID57002344
Molecular FormulaC22H27FO2
Molecular Weight342.45 g/mol
Exact Mass342.20
IUPAC Name1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one
SMILESCCC(O)CC(=O)CCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H27FO2/c1-5-18(24)13-19(25)7-8-20-15(3)10-14(2)11-21(20)17-6-9-22(23)16(4)12-17/h6,9-12,18,24H,5,7-8,13H2,1-4H3
InChIKeyUNXKQMBBJSATNU-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydroyashabushiketol
CID 10265808
5-Biphenyl-4-yl-3-hydroxy-pentanoic acid
CID 11391583
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
CID 44559751
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
Nfat-133
CID 11778214
(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
sodium (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 44332700
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756
1-(2',4'-Difluoro-2-methyl-[1,1'-biphenyl]-4-yl)-6-hydroxyhexan-1-one
CID 49865993
1-[4-(2,4-Difluorophenyl)phenyl]-6-hydroxyhexan-1-one
CID 49866043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one?
The IUPAC name of 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one (CID 57002344) is 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one.
What is the SMILES notation for 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one?
The canonical SMILES for 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one is CCC(O)CC(=O)CCc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one?
The InChIKey is UNXKQMBBJSATNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO2/c1-5-18(24)13-19(25)7-8-20-15(3)10-14(2)11-21(20)17-6-9-22(23)16(4)12-17/h6,9-12,18,24H,5,7-8,13H2,1-4H3.
What are the key properties of 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one?
1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one has a molecular weight of 342.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-5-hydroxyheptan-3-one is sourced from PubChem (CID 57002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).