2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile

C21H16ClNO — CID 175670062

IUPAC2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile
SMILESN#CCc1cc(Cl)cc(-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H16ClNO/c22-20-13-17(10-11-23)12-19(14-20)18-6-8-21(9-7-18)24-15-16-4-2-1-3-5-16/h1-9,12-14H,10,15H2
InChIKeyVYAIMRGNSVFOLN-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.65
Rot. Bonds5

About 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile

2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile (PubChem CID 175670062) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile
PubChem CID175670062
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile
SMILESN#CCc1cc(Cl)cc(-c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H16ClNO/c22-20-13-17(10-11-23)12-19(14-20)18-6-8-21(9-7-18)24-15-16-4-2-1-3-5-16/h1-9,12-14H,10,15H2
InChIKeyVYAIMRGNSVFOLN-UHFFFAOYSA-N
XLogP5.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
CID 172993814
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
2-[3-chloro-5-(4-chloro-3-fluorophenyl)phenyl]acetonitrile
CID 175670067
2-[3-(4-chlorophenyl)phenyl]acetonitrile
CID 22371480
1,3-bis[[3,5-bis[(3,5-dichlorophenoxy)methyl]phenoxy]methyl]-5-phenylmethoxybenzene
CID 132525104
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
3-fluoro-5-(4-phenylmethoxyphenyl)phenol
CID 53219757
2-[(4-phenylmethoxyphenyl)methyl]azulene
CID 141130846
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
2-fluoro-4-(4-hydroxyphenyl)benzonitrile;2-fluoro-4-(4-phenylmethoxyphenyl)benzonitrile
CID 23173787
3-chloro-5-(4-phenylmethoxyphenyl)pyridine-4-carbonitrile
CID 66926995
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile (CID 175670062) is 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile is N#CCc1cc(Cl)cc(-c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile?
The InChIKey is VYAIMRGNSVFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO/c22-20-13-17(10-11-23)12-19(14-20)18-6-8-21(9-7-18)24-15-16-4-2-1-3-5-16/h1-9,12-14H,10,15H2.
What are the key properties of 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile?
2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile has a molecular weight of 333.82 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile is sourced from PubChem (CID 175670062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).