3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile

C30H24Cl2N2O3 — CID 69464154

IUPAC3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
SMILESCOc1ccc(C)cc1Oc1ccc(C#N)cc1Cl.Cc1ccc(Oc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C15H12ClNO2.C15H12ClNO/c1-10-3-5-14(18-2)15(7-10)19-13-6-4-11(9-17)8-12(13)16;1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h3-8H,1-2H3;3-8H,1-2H3
InChIKeyJVGLRJWUWIWUNS-UHFFFAOYSA-N
MW531.44 g/mol
LogP8.94
Rot. Bonds5

About 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile

3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile (PubChem CID 69464154) has the molecular formula C30H24Cl2N2O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
PubChem CID69464154
Molecular FormulaC30H24Cl2N2O3
Molecular Weight531.44 g/mol
Exact Mass530.12
IUPAC Name3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile
SMILESCOc1ccc(C)cc1Oc1ccc(C#N)cc1Cl.Cc1ccc(Oc2ccc(C#N)cc2Cl)c(C)c1
InChIInChI=1S/C15H12ClNO2.C15H12ClNO/c1-10-3-5-14(18-2)15(7-10)19-13-6-4-11(9-17)8-12(13)16;1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h3-8H,1-2H3;3-8H,1-2H3
InChIKeyJVGLRJWUWIWUNS-UHFFFAOYSA-N
XLogP8.94
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,4-dimethylphenoxy)-3-hydroxybenzonitrile
CID 143183176
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
2-(2-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 63092790
4-(2-amino-4-methylphenoxy)-3-methylbenzonitrile
CID 61313612
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
3-chloro-4-(2,5-dichlorophenoxy)benzonitrile
CID 55223268
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
2-chloro-6-(2-methoxy-4-methylphenoxy)benzonitrile
CID 60701774

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile (CID 69464154) is 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile is COc1ccc(C)cc1Oc1ccc(C#N)cc1Cl.Cc1ccc(Oc2ccc(C#N)cc2Cl)c(C)c1.
What is the InChIKey of 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile?
The InChIKey is JVGLRJWUWIWUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2.C15H12ClNO/c1-10-3-5-14(18-2)15(7-10)19-13-6-4-11(9-17)8-12(13)16;1-10-3-5-14(11(2)7-10)18-15-6-4-12(9-17)8-13(15)16/h3-8H,1-2H3;3-8H,1-2H3.
What are the key properties of 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile?
3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile has a molecular weight of 531.44 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,4-dimethylphenoxy)benzonitrile;3-chloro-4-(2-methoxy-5-methylphenoxy)benzonitrile is sourced from PubChem (CID 69464154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).