3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile

C19H15ClN2O2 — CID 24675335

IUPAC3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)c(C)c1
InChIInChI=1S/C19H15ClN2O2/c1-12-3-5-16(13(2)7-12)19-22-15(11-24-19)10-23-18-6-4-14(9-21)8-17(18)20/h3-8,11H,10H2,1-2H3
InChIKeyVNSBDYJACUQLAS-UHFFFAOYSA-N
MW338.79 g/mol
LogP5.06
Rot. Bonds4

About 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile

3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (PubChem CID 24675335) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
PubChem CID24675335
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)c(C)c1
InChIInChI=1S/C19H15ClN2O2/c1-12-3-5-16(13(2)7-12)19-22-15(11-24-19)10-23-18-6-4-14(9-21)8-17(18)20/h3-8,11H,10H2,1-2H3
InChIKeyVNSBDYJACUQLAS-UHFFFAOYSA-N
XLogP5.06
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24668715
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
CID 47388347
3-chloro-4-[(6-methoxy-2-pyridinyl)methoxy]benzonitrile
CID 63985087
2-(2,4-dimethylphenyl)-4-(pyridin-2-ylmethoxymethyl)-1,3-oxazole
CID 118342245
3-[(6-chloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 103760415
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
4-(chloromethyl)-2-(2-chloro-4-methylphenyl)-1,3-oxazole
CID 106862629
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
CID 69464154
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
3-chloro-4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]benzonitrile
CID 78814942

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (CID 24675335) is 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is Cc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)c(C)c1.
What is the InChIKey of 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The InChIKey is VNSBDYJACUQLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c1-12-3-5-16(13(2)7-12)19-22-15(11-24-19)10-23-18-6-4-14(9-21)8-17(18)20/h3-8,11H,10H2,1-2H3.
What are the key properties of 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile has a molecular weight of 338.79 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 24675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).