2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile

C18H15ClN2O3 — CID 109416753

IUPAC2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
SMILESN#CCc1ccc(OCC(O)COc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C18H15ClN2O3/c19-17-2-1-3-18(16(17)10-21)24-12-14(22)11-23-15-6-4-13(5-7-15)8-9-20/h1-7,14,22H,8,11-12H2
InChIKeyANDUCMIFWVIKHA-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.10
Rot. Bonds7

About 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile

2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile (PubChem CID 109416753) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
PubChem CID109416753
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile
SMILESN#CCc1ccc(OCC(O)COc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C18H15ClN2O3/c19-17-2-1-3-18(16(17)10-21)24-12-14(22)11-23-15-6-4-13(5-7-15)8-9-20/h1-7,14,22H,8,11-12H2
InChIKeyANDUCMIFWVIKHA-UHFFFAOYSA-N
XLogP3.10
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-hydroxybutoxy)phenyl]acetonitrile
CID 60884579
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
CID 28946031
2-[4-[3-[(5-chloro-2-pyridinyl)sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 110887805
2-[4-(2-hydroxy-2-phenylethoxy)phenyl]acetonitrile
CID 60730786
2-[4-(3-cyclopentyl-2-hydroxypropoxy)phenyl]acetonitrile
CID 103158515
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
CID 84590436
2-[4-[3-(4-fluoro-3-methylphenoxy)-2-hydroxypropoxy]phenyl]acetonitrile
CID 109415991
2-chloro-6-[2-hydroxy-3-[(2-methyl-1-phenylmethoxypropan-2-yl)amino]propoxy]benzonitrile
CID 56980512
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559
2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
CID 28947069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile (CID 109416753) is 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile is N#CCc1ccc(OCC(O)COc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ANDUCMIFWVIKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-17-2-1-3-18(16(17)10-21)24-12-14(22)11-23-15-6-4-13(5-7-15)8-9-20/h1-7,14,22H,8,11-12H2.
What are the key properties of 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile?
2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile has a molecular weight of 342.78 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[4-(cyanomethyl)phenoxy]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 109416753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).