2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile

C21H16ClF3N2O2 — CID 59594672

IUPAC2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile
SMILESCc1nc(CCc2ccc(C(F)(F)F)cc2)oc1COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O2/c1-13-19(12-28-17-8-5-15(11-26)18(22)10-17)29-20(27-13)9-4-14-2-6-16(7-3-14)21(23,24)25/h2-3,5-8,10H,4,9,12H2,1H3
InChIKeyIXPYNHOHLAZWSS-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.89
Rot. Bonds6

About 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile

2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile (PubChem CID 59594672) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile
PubChem CID59594672
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile
SMILESCc1nc(CCc2ccc(C(F)(F)F)cc2)oc1COc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C21H16ClF3N2O2/c1-13-19(12-28-17-8-5-15(11-26)18(22)10-17)29-20(27-13)9-4-14-2-6-16(7-3-14)21(23,24)25/h2-3,5-8,10H,4,9,12H2,1H3
InChIKeyIXPYNHOHLAZWSS-UHFFFAOYSA-N
XLogP5.89
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile (CID 59594672) is 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile is Cc1nc(CCc2ccc(C(F)(F)F)cc2)oc1COc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile?
The InChIKey is IXPYNHOHLAZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-13-19(12-28-17-8-5-15(11-26)18(22)10-17)29-20(27-13)9-4-14-2-6-16(7-3-14)21(23,24)25/h2-3,5-8,10H,4,9,12H2,1H3.
What are the key properties of 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile?
2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile has a molecular weight of 420.82 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-methyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-oxazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 59594672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).