3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile

C20H23NO2 — CID 142968702

IUPAC3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile
SMILESCCCOCC(CC#N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-2-14-22-16-19(12-13-21)18-8-10-20(11-9-18)23-15-17-6-4-3-5-7-17/h3-11,19H,2,12,14-16H2,1H3
InChIKeyIQOXVGJJXHXVDP-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.69
Rot. Bonds9

About 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile

3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile (PubChem CID 142968702) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile
PubChem CID142968702
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile
SMILESCCCOCC(CC#N)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-2-14-22-16-19(12-13-21)18-8-10-20(11-9-18)23-15-17-6-4-3-5-7-17/h3-11,19H,2,12,14-16H2,1H3
InChIKeyIQOXVGJJXHXVDP-UHFFFAOYSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.69
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

(3R)-4-hydroxy-3-(4-phenylmethoxyphenyl)butanenitrile
CID 142968538
3-(4-butoxyphenyl)pentanedinitrile
CID 20546125
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-hex-5-yn-3-yl-4-phenylmethoxybenzene
CID 83932960
3-[4-(N-methyl-4-phenylmethoxyanilino)phenyl]butanenitrile
CID 118954426
2-[[(1R)-2-phenylmethoxy-1-(4-phenylmethoxyphenyl)ethyl]amino]acetonitrile
CID 88683365
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
2-hydroxy-2-(4-phenylmethoxyphenyl)acetonitrile
CID 15557528
2-methoxy-1-(4-phenylmethoxyphenyl)ethanol
CID 13050554
2-(4-phenylmethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 15327372

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile (CID 142968702) is 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile is CCCOCC(CC#N)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile?
The InChIKey is IQOXVGJJXHXVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-14-22-16-19(12-13-21)18-8-10-20(11-9-18)23-15-17-6-4-3-5-7-17/h3-11,19H,2,12,14-16H2,1H3.
What are the key properties of 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile?
3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile has a molecular weight of 309.41 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)-4-propoxybutanenitrile is sourced from PubChem (CID 142968702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).