2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile

C22H24N2O3 — CID 158147510

IUPAC2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CCOCC2)cc1.COc1ccc(CC#N)cc1
InChIInChI=1S/C13H15NO2.C9H9NO/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13;1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-9H2,1H3;2-5H,6H2,1H3
InChIKeyFURSMGLPTZNKBT-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.03
Rot. Bonds4

About 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile

2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile (PubChem CID 158147510) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile
PubChem CID158147510
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CCOCC2)cc1.COc1ccc(CC#N)cc1
InChIInChI=1S/C13H15NO2.C9H9NO/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13;1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-9H2,1H3;2-5H,6H2,1H3
InChIKeyFURSMGLPTZNKBT-UHFFFAOYSA-N
XLogP4.03
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(methylaminomethyl)phenyl]oxane-4-carbonitrile
CID 177016544
3-(4-methoxyphenyl)oxane-3-carbonitrile
CID 142504213
4-(4-methoxyphenyl)-2,2-dimethyloxane-4-carbonitrile
CID 4025749
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
bis[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetonitrile;1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclopentane-1-carbonitrile
CID 158804471
4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]oxane-4-carbonitrile
CID 59837541
2-[4-(3-aminooxolan-3-yl)phenyl]acetonitrile
CID 130418221
4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxane-4-carbonitrile
CID 67324063
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
1-bromo-2-(2-bromoethoxy)ethane;2-(2-methylpyrimidin-5-yl)acetonitrile;4-(2-methylpyrimidin-5-yl)oxane-4-carbonitrile
CID 159321724
2-[1-(4-methoxyphenyl)cyclopropyl]acetonitrile
CID 58155388
4-(4-methoxyphenyl)oxepan-4-ol
CID 65079083

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile?
The IUPAC name of 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile (CID 158147510) is 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile?
The canonical SMILES for 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile is COc1ccc(C2(C#N)CCOCC2)cc1.COc1ccc(CC#N)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile?
The InChIKey is FURSMGLPTZNKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C9H9NO/c1-15-12-4-2-11(3-5-12)13(10-14)6-8-16-9-7-13;1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-9H2,1H3;2-5H,6H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile?
2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)acetonitrile;4-(4-methoxyphenyl)oxane-4-carbonitrile is sourced from PubChem (CID 158147510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).