2-(4-methoxyphenyl)-5-phenoxypentanenitrile

C18H19NO2 — CID 82137631

IUPAC2-(4-methoxyphenyl)-5-phenoxypentanenitrile
SMILESCOc1ccc(C(C#N)CCCOc2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-20-17-11-9-15(10-12-17)16(14-19)6-5-13-21-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13H2,1H3
InChIKeyYTLUVNPBOGOWSC-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.16
Rot. Bonds7

About 2-(4-methoxyphenyl)-5-phenoxypentanenitrile

2-(4-methoxyphenyl)-5-phenoxypentanenitrile (PubChem CID 82137631) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-phenoxypentanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-phenoxypentanenitrile
PubChem CID82137631
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(4-methoxyphenyl)-5-phenoxypentanenitrile
SMILESCOc1ccc(C(C#N)CCCOc2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c1-20-17-11-9-15(10-12-17)16(14-19)6-5-13-21-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13H2,1H3
InChIKeyYTLUVNPBOGOWSC-UHFFFAOYSA-N
XLogP4.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.16
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

2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
2-(4-fluorophenyl)-6-phenoxyhexanenitrile
CID 82137114
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
2-(4-fluorophenyl)-5-(2-methoxyphenoxy)pentanenitrile
CID 82137130
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
2-[4-(dimethoxymethyl)phenyl]-5-pyridin-3-yloxypentanenitrile
CID 139700241
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
5-(3-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-phenoxypentanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-5-phenoxypentanenitrile (CID 82137631) is 2-(4-methoxyphenyl)-5-phenoxypentanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-phenoxypentanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-5-phenoxypentanenitrile is COc1ccc(C(C#N)CCCOc2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-phenoxypentanenitrile?
The InChIKey is YTLUVNPBOGOWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-20-17-11-9-15(10-12-17)16(14-19)6-5-13-21-18-7-3-2-4-8-18/h2-4,7-12,16H,5-6,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-phenoxypentanenitrile?
2-(4-methoxyphenyl)-5-phenoxypentanenitrile has a molecular weight of 281.36 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-phenoxypentanenitrile is sourced from PubChem (CID 82137631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).