[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate

C22H31F3NO3- — CID 143486199

IUPAC[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
SMILESCCCCCCCCOc1ccc(CCC2(C[O-])COC(C)=N2)cc1C(F)(F)F
InChIInChI=1S/C22H31F3NO3/c1-3-4-5-6-7-8-13-28-20-10-9-18(14-19(20)22(23,24)25)11-12-21(15-27)16-29-17(2)26-21/h9-10,14H,3-8,11-13,15-16H2,1-2H3/q-1
InChIKeyIHFLKAGCQHDEJU-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.93
Rot. Bonds12

About [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate

[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate (PubChem CID 143486199) has the molecular formula C22H31F3NO3- and a molecular weight of 414.49 g/mol. Its IUPAC name is [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate.

Molecular Properties

Compound Name[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
PubChem CID143486199
Molecular FormulaC22H31F3NO3-
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC Name[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
SMILESCCCCCCCCOc1ccc(CCC2(C[O-])COC(C)=N2)cc1C(F)(F)F
InChIInChI=1S/C22H31F3NO3/c1-3-4-5-6-7-8-13-28-20-10-9-18(14-19(20)22(23,24)25)11-12-21(15-27)16-29-17(2)26-21/h9-10,14H,3-8,11-13,15-16H2,1-2H3/q-1
InChIKeyIHFLKAGCQHDEJU-UHFFFAOYSA-N
XLogP4.93
TPSA53.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143869101
ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 70963718
tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 146956733
4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
CID 66593932
ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407612
ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407501
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407874
ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407846
ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407689
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate?
The IUPAC name of [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate (CID 143486199) is [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate.
What is the SMILES notation for [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate?
The canonical SMILES for [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate is CCCCCCCCOc1ccc(CCC2(C[O-])COC(C)=N2)cc1C(F)(F)F.
What is the InChIKey of [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate?
The InChIKey is IHFLKAGCQHDEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3NO3/c1-3-4-5-6-7-8-13-28-20-10-9-18(14-19(20)22(23,24)25)11-12-21(15-27)16-29-17(2)26-21/h9-10,14H,3-8,11-13,15-16H2,1-2H3/q-1.
What are the key properties of [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate?
[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate has a molecular weight of 414.49 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate is sourced from PubChem (CID 143486199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).