1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one

C20H23FO2 — CID 162250472

IUPAC1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(C(C)(C)CC)cc2)c(F)c1
InChIInChI=1S/C20H23FO2/c1-5-18(22)14-7-12-19(17(21)13-14)23-16-10-8-15(9-11-16)20(3,4)6-2/h7-13H,5-6H2,1-4H3
InChIKeyZXXNRANJWVHYJM-UHFFFAOYSA-N
MW314.40 g/mol
LogP5.90
Rot. Bonds6

About 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one

1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one (PubChem CID 162250472) has the molecular formula C20H23FO2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
PubChem CID162250472
Molecular FormulaC20H23FO2
Molecular Weight314.40 g/mol
Exact Mass314.17
IUPAC Name1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(Oc2ccc(C(C)(C)CC)cc2)c(F)c1
InChIInChI=1S/C20H23FO2/c1-5-18(22)14-7-12-19(17(21)13-14)23-16-10-8-15(9-11-16)20(3,4)6-2/h7-13H,5-6H2,1-4H3
InChIKeyZXXNRANJWVHYJM-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[4-[1-(1,1-difluoroethyl)cyclopropyl]phenoxy]-3-fluorophenyl]propan-1-one
CID 161389908
1-[4-(2-methylbutan-2-yl)phenyl]propan-1-one
CID 19870051
[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]methanamine
CID 28966135
3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]benzonitrile
CID 43657444
1-[6-[4-(2-methylbutan-2-yl)phenoxy]-3-pyridinyl]propan-1-one
CID 147995396
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
4-(4-tert-butylphenoxy)-3-fluoro-N,N-dimethylbenzamide
CID 146306005
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]ethanone
CID 142414912
4-[4-(1,1-difluoroethyl)phenoxy]-3-fluoro-N,N-dimethylbenzamide
CID 162134350
3-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenoxy]benzoic acid
CID 146305965
1-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]phenyl]-3,4-dimethylpent-4-en-1-one
CID 162609018
1-[4-(4-butylphenoxy)-3-fluorophenyl]-2-hydroxyethanone
CID 158011620

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one?
The IUPAC name of 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one (CID 162250472) is 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one is CCC(=O)c1ccc(Oc2ccc(C(C)(C)CC)cc2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one?
The InChIKey is ZXXNRANJWVHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO2/c1-5-18(22)14-7-12-19(17(21)13-14)23-16-10-8-15(9-11-16)20(3,4)6-2/h7-13H,5-6H2,1-4H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one?
1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one has a molecular weight of 314.40 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 162250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).