2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile

C18H19NO2 — CID 82137627

IUPAC2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
SMILESCOc1ccc(C(C#N)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO2/c1-14-4-3-5-18(12-14)21-11-10-16(13-19)15-6-8-17(20-2)9-7-15/h3-9,12,16H,10-11H2,1-2H3
InChIKeyFACCPQRKKYNZGL-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.08
Rot. Bonds6

About 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile

2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile (PubChem CID 82137627) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
PubChem CID82137627
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
SMILESCOc1ccc(C(C#N)CCOc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO2/c1-14-4-3-5-18(12-14)21-11-10-16(13-19)15-6-8-17(20-2)9-7-15/h3-9,12,16H,10-11H2,1-2H3
InChIKeyFACCPQRKKYNZGL-UHFFFAOYSA-N
XLogP4.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(4-methoxyphenyl)-5-phenoxypentanenitrile
CID 82137631
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137019
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
4-[3-(dimethylamino)phenoxy]-2-(4-methylphenyl)butanenitrile
CID 82137039
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
2-(4-fluorophenyl)-4-naphthalen-2-yloxybutanenitrile
CID 82137170
4-(3-methoxyphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137692

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile (CID 82137627) is 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile is COc1ccc(C(C#N)CCOc2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
The InChIKey is FACCPQRKKYNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-4-3-5-18(12-14)21-11-10-16(13-19)15-6-8-17(20-2)9-7-15/h3-9,12,16H,10-11H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile?
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile has a molecular weight of 281.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile is sourced from PubChem (CID 82137627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).