5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile

C22H19NO — CID 175686489

IUPAC5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
SMILESCc1ccc(C)c(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C22H19NO/c1-16-8-9-17(2)21(12-16)19-10-11-22(20(13-19)14-23)24-15-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3
InChIKeyRVCLHNFDEKTLGV-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.42
Rot. Bonds4

About 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile

5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile (PubChem CID 175686489) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
PubChem CID175686489
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
SMILESCc1ccc(C)c(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C22H19NO/c1-16-8-9-17(2)21(12-16)19-10-11-22(20(13-19)14-23)24-15-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3
InChIKeyRVCLHNFDEKTLGV-UHFFFAOYSA-N
XLogP5.42
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
CID 175686469
5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
CID 175686471
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
2-methyl-4-phenylmethoxy-1H-indole-7-carbonitrile
CID 174993082
4-(5-methyl-2-phenylmethoxyanilino)thiophene-3-carbonitrile
CID 172859984
2-phenylmethoxybenzonitrile;propane
CID 142369146
4-methyl-3-(2-phenylmethoxyphenyl)benzonitrile
CID 172914857
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-(2,5-difluorophenyl)-2-phenylmethoxybenzonitrile
CID 175686453
ethyl 5-chloro-2-(3-cyano-4-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 46897783

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile (CID 175686489) is 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile is Cc1ccc(C)c(-c2ccc(OCc3ccccc3)c(C#N)c2)c1.
What is the InChIKey of 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile?
The InChIKey is RVCLHNFDEKTLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-16-8-9-17(2)21(12-16)19-10-11-22(20(13-19)14-23)24-15-18-6-4-3-5-7-18/h3-13H,15H2,1-2H3.
What are the key properties of 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile?
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile has a molecular weight of 313.40 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 175686489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).