4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane

C22H23NO — CID 145267272

IUPAC4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
SMILESCCC.Cc1ccc(C)c(Oc2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C19H15NO.C3H8/c1-13-7-8-14(2)19(11-13)21-18-10-9-15(12-20)16-5-3-4-6-17(16)18;1-3-2/h3-11H,1-2H3;3H2,1-2H3
InChIKeyTVFNBYUYRAGFCE-UHFFFAOYSA-N
MW317.43 g/mol
LogP6.54
Rot. Bonds2

About 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane

4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane (PubChem CID 145267272) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
PubChem CID145267272
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
SMILESCCC.Cc1ccc(C)c(Oc2ccc(C#N)c3ccccc23)c1
InChIInChI=1S/C19H15NO.C3H8/c1-13-7-8-14(2)19(11-13)21-18-10-9-15(12-20)16-5-3-4-6-17(16)18;1-3-2/h3-11H,1-2H3;3H2,1-2H3
InChIKeyTVFNBYUYRAGFCE-UHFFFAOYSA-N
XLogP6.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
CID 63514488
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
2-(2,4-dimethylphenoxy)-5-methylbenzonitrile
CID 107928070
2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzonitrile
CID 107712429
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
2-(4-fluoro-2-methylphenoxy)-5-methylbenzonitrile
CID 114017002
5-methyl-2-[2-(trifluoromethyl)phenoxy]benzonitrile
CID 107928062

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane?
The IUPAC name of 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane (CID 145267272) is 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane?
The canonical SMILES for 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane is CCC.Cc1ccc(C)c(Oc2ccc(C#N)c3ccccc23)c1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane?
The InChIKey is TVFNBYUYRAGFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO.C3H8/c1-13-7-8-14(2)19(11-13)21-18-10-9-15(12-20)16-5-3-4-6-17(16)18;1-3-2/h3-11H,1-2H3;3H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane?
4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane has a molecular weight of 317.43 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane is sourced from PubChem (CID 145267272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).