4-methoxy-2-(3-phenylpropoxy)benzonitrile

C17H17NO2 — CID 22685905

IUPAC4-methoxy-2-(3-phenylpropoxy)benzonitrile
SMILESCOc1ccc(C#N)c(OCCCc2ccccc2)c1
InChIInChI=1S/C17H17NO2/c1-19-16-10-9-15(13-18)17(12-16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyVRKMCZARKCGNDK-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.58
Rot. Bonds6

About 4-methoxy-2-(3-phenylpropoxy)benzonitrile

4-methoxy-2-(3-phenylpropoxy)benzonitrile (PubChem CID 22685905) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-methoxy-2-(3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(3-phenylpropoxy)benzonitrile
PubChem CID22685905
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-methoxy-2-(3-phenylpropoxy)benzonitrile
SMILESCOc1ccc(C#N)c(OCCCc2ccccc2)c1
InChIInChI=1S/C17H17NO2/c1-19-16-10-9-15(13-18)17(12-16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyVRKMCZARKCGNDK-UHFFFAOYSA-N
XLogP3.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-bromo-2-(3-phenylpropoxy)benzonitrile
CID 114902467
4-methoxy-2-(2-pyridin-2-ylethoxy)benzonitrile
CID 81305629
methyl 4-cyano-3-(4-phenylbutoxy)benzoate
CID 54500758
4-methoxy-2-(2-thiophen-2-ylethoxy)benzonitrile
CID 81306221
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
2-cyano-N-[2-[4-methoxy-2-(3-phenylpropoxy)phenyl]ethyl]acetamide
CID 22685010
4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
[4-methoxy-2-(4-phenylbutoxy)phenyl]methanamine
CID 114332989
2-fluoro-4-(4-phenylbutoxy)benzonitrile
CID 114335058
2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22685564

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-phenylpropoxy)benzonitrile?
The IUPAC name of 4-methoxy-2-(3-phenylpropoxy)benzonitrile (CID 22685905) is 4-methoxy-2-(3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(3-phenylpropoxy)benzonitrile?
The canonical SMILES for 4-methoxy-2-(3-phenylpropoxy)benzonitrile is COc1ccc(C#N)c(OCCCc2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-(3-phenylpropoxy)benzonitrile?
The InChIKey is VRKMCZARKCGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-19-16-10-9-15(13-18)17(12-16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of 4-methoxy-2-(3-phenylpropoxy)benzonitrile?
4-methoxy-2-(3-phenylpropoxy)benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 22685905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).