1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one

C27H26FNO2 — CID 58096196

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3CC(c4ccccc4)=NO3)c2)c(F)c1
InChIInChI=1S/C27H26FNO2/c1-17(2)11-26(30)21-13-20(23-10-9-18(3)12-24(23)28)14-22(15-21)27-16-25(29-31-27)19-7-5-4-6-8-19/h4-10,12-15,17,27H,11,16H2,1-3H3
InChIKeyUEGXMYMSDRGBJA-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.90
Rot. Bonds6

About 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one (PubChem CID 58096196) has the molecular formula C27H26FNO2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
PubChem CID58096196
Molecular FormulaC27H26FNO2
Molecular Weight415.51 g/mol
Exact Mass415.19
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3CC(c4ccccc4)=NO3)c2)c(F)c1
InChIInChI=1S/C27H26FNO2/c1-17(2)11-26(30)21-13-20(23-10-9-18(3)12-24(23)28)14-22(15-21)27-16-25(29-31-27)19-7-5-4-6-8-19/h4-10,12-15,17,27H,11,16H2,1-3H3
InChIKeyUEGXMYMSDRGBJA-UHFFFAOYSA-N
XLogP6.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(E)-1-[4-(2-fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 9580647
[1-[4-(2-Fluorophenyl)phenyl]propylideneamino] 3-(trifluoromethyl)benzoate
CID 2741171
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 54582409
rac-4-[(3-(8,8-Dimethyl-5-phenyl-7,8-dihydronaphthalen-2-yl)-4,5-dihydroisoxazol-5-yl)]benzoic Acid
CID 54586266
Acetophenone, 2'-(3,5-diphenyl-2-isoxazolin-5-yl)-
CID 613689
1-(4-Fluorophenyl)-2-[5-(4-fluorophenyl)-4,5-dihydro-3-isoxazolyl]-ethanone
CID 129799955
[(E)-1-(2-phenylphenyl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138968080
3-[[(Z)-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
CID 5713518
(Z)-[(4-fluorophenyl)[2-(4-methylphenyl)cyclopropyl]methylidene]amino 4-methylbenzoate
CID 9635055
(Z)-[(4-fluorophenyl)[2-(4-methylphenyl)cyclopropyl]methylidene]amino 4-fluorobenzoate
CID 9655533
[Bis(4-fluorophenyl)methylideneamino] 4-tert-butylbenzoate
CID 134096407
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58095940

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one (CID 58096196) is 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3CC(c4ccccc4)=NO3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one?
The InChIKey is UEGXMYMSDRGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2/c1-17(2)11-26(30)21-13-20(23-10-9-18(3)12-24(23)28)14-22(15-21)27-16-25(29-31-27)19-7-5-4-6-8-19/h4-10,12-15,17,27H,11,16H2,1-3H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one has a molecular weight of 415.51 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).