4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile

C21H17NO — CID 172914857

IUPAC4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
SMILESCc1ccc(C#N)cc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H17NO/c1-16-11-12-18(14-22)13-20(16)19-9-5-6-10-21(19)23-15-17-7-3-2-4-8-17/h2-13H,15H2,1H3
InChIKeyMJQILOLRPIWODT-UHFFFAOYSA-N
MW299.37 g/mol
LogP5.11
Rot. Bonds4

About 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile

4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile (PubChem CID 172914857) has the molecular formula C21H17NO and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
PubChem CID172914857
Molecular FormulaC21H17NO
Molecular Weight299.37 g/mol
Exact Mass299.13
IUPAC Name4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
SMILESCc1ccc(C#N)cc1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C21H17NO/c1-16-11-12-18(14-22)13-20(16)19-9-5-6-10-21(19)23-15-17-7-3-2-4-8-17/h2-13H,15H2,1H3
InChIKeyMJQILOLRPIWODT-UHFFFAOYSA-N
XLogP5.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
3-hydroxy-5-(2-phenylmethoxyphenyl)benzonitrile
CID 53220231
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
CID 67576820
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
CID 175686489
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
2-phenylmethoxybenzonitrile;propane
CID 142369146
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
2-(2-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 39826155
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829
4-ethynyl-2-phenylmethoxy-1-[2-(trifluoromethoxy)phenyl]benzene
CID 176508519
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile?
The IUPAC name of 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile (CID 172914857) is 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile is Cc1ccc(C#N)cc1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile?
The InChIKey is MJQILOLRPIWODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO/c1-16-11-12-18(14-22)13-20(16)19-9-5-6-10-21(19)23-15-17-7-3-2-4-8-17/h2-13H,15H2,1H3.
What are the key properties of 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile?
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile is sourced from PubChem (CID 172914857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).