[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate

C20H18F3NO3 — CID 134100341

IUPAC[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate
SMILESCC1(C)COC(c2ccccc2COC(=O)c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C20H18F3NO3/c1-19(2)12-27-17(24-19)16-6-4-3-5-14(16)11-26-18(25)13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyIGJLHIMCGFWACE-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.62
Rot. Bonds4

About [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate

[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate (PubChem CID 134100341) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate
PubChem CID134100341
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate
SMILESCC1(C)COC(c2ccccc2COC(=O)c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C20H18F3NO3/c1-19(2)12-27-17(24-19)16-6-4-3-5-14(16)11-26-18(25)13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyIGJLHIMCGFWACE-UHFFFAOYSA-N
XLogP4.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Oxazol-5(4H)-one, 4-(4-trifluoromethylbenzylidene)-2-(2-methylphenyl)-
CID 5291348
methyl 4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 740239
(4-Methoxycarbonylphenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363569
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-tert-butylbenzoate
CID 2732889
(4E)-2-(4-methylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-oxazol-5-one
CID 92142171
Ethanol, 2-(5H-dibenzo[a,d]cyclohepten-5-ylideneamino)-, benzoate (ester)
CID 382526
methyl 4-{(Z)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4(5H)-ylidene]methyl}benzoate
CID 740233
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
Methyl 4-[5-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-oxazol-2-yl]benzoate
CID 134960292
[(E)-[(3Z,5E)-3-ethoxycarbonyl-5-methyl-6-phenylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 135075265
[(E)-[(3Z,5E)-5-methyl-6-phenyl-3-prop-2-enoxycarbonylhexa-3,5-dien-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138967504
[(E)-[(E)-3-ethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ylidene]amino] 4-(trifluoromethyl)benzoate
CID 138968082

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate (CID 134100341) is [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate is CC1(C)COC(c2ccccc2COC(=O)c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is IGJLHIMCGFWACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-19(2)12-27-17(24-19)16-6-4-3-5-14(16)11-26-18(25)13-7-9-15(10-8-13)20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate?
[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 377.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134100341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).