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

C18H13ClN2O2 — CID 24668715

IUPAC3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)cc1
InChIInChI=1S/C18H13ClN2O2/c1-12-2-5-14(6-3-12)18-21-15(11-23-18)10-22-17-7-4-13(9-20)8-16(17)19/h2-8,11H,10H2,1H3
InChIKeyLCYOUZUDEHQCEO-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.75
Rot. Bonds4

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

3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (PubChem CID 24668715) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
PubChem CID24668715
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
SMILESCc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)cc1
InChIInChI=1S/C18H13ClN2O2/c1-12-2-5-14(6-3-12)18-21-15(11-23-18)10-22-17-7-4-13(9-20)8-16(17)19/h2-8,11H,10H2,1H3
InChIKeyLCYOUZUDEHQCEO-UHFFFAOYSA-N
XLogP4.75
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 24675335
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
4-[(4-chloro-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 38931160
2-(4-methylphenyl)-4-[(2-propoxyphenoxy)methyl]-1,3-oxazole
CID 55542490
2-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile
CID 31681304
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
6-[(2-chloro-4-cyanophenoxy)methyl]pyridine-2-carboxylic acid
CID 106903314
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-[(6-chloro-2-pyridinyl)methoxy]-4-methylbenzonitrile
CID 103760415
6-[(2-chloro-4-propan-2-ylphenoxy)methyl]pyridine-3-carbonitrile
CID 170746832

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile (CID 24668715) is 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is Cc1ccc(-c2nc(COc3ccc(C#N)cc3Cl)co2)cc1.
What is the InChIKey of 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
The InChIKey is LCYOUZUDEHQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-12-2-5-14(6-3-12)18-21-15(11-23-18)10-22-17-7-4-13(9-20)8-16(17)19/h2-8,11H,10H2,1H3.
What are the key properties of 3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile?
3-chloro-4-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile has a molecular weight of 324.77 g/mol, XLogP of 4.75, 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-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 24668715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).