3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile

C16H14ClNO — CID 43367426

IUPAC3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C16H14ClNO/c1-12(10-18)11-19-16-8-7-14(9-15(16)17)13-5-3-2-4-6-13/h2-9,12H,11H2,1H3
InChIKeyFZYREWHDOLBVNT-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.55
Rot. Bonds4

About 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile

3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile (PubChem CID 43367426) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile
PubChem CID43367426
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C16H14ClNO/c1-12(10-18)11-19-16-8-7-14(9-15(16)17)13-5-3-2-4-6-13/h2-9,12H,11H2,1H3
InChIKeyFZYREWHDOLBVNT-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-phenylphenoxy)-N-methylacetamide
CID 17466417
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
3-[(2-chloro-4-phenylphenoxy)methyl]pentan-3-ol
CID 114495970
4-[3-chloro-4-[(2S)-2-methylbutoxy]phenyl]phenol
CID 22852102
3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile
CID 614394
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine
CID 62571020
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
5-(2-chloro-4-phenylphenoxy)pentan-2-one
CID 62029499
N-(2-chloro-4-phenylphenoxy)-2-methylpropan-2-amine
CID 90125094
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile (CID 43367426) is 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile is CC(C#N)COc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile?
The InChIKey is FZYREWHDOLBVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-12(10-18)11-19-16-8-7-14(9-15(16)17)13-5-3-2-4-6-13/h2-9,12H,11H2,1H3.
What are the key properties of 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile?
3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile has a molecular weight of 271.75 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-phenylphenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 43367426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).