5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile

C21H17NO2 — CID 175686469

IUPAC5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
SMILESCOc1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H17NO2/c1-23-20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)24-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyILNNOBCYNGPTMS-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.81
Rot. Bonds5

About 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile

5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile (PubChem CID 175686469) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
PubChem CID175686469
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile
SMILESCOc1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1
InChIInChI=1S/C21H17NO2/c1-23-20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)24-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3
InChIKeyILNNOBCYNGPTMS-UHFFFAOYSA-N
XLogP4.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-methylsulfonylphenyl)-2-phenylmethoxybenzonitrile
CID 175686471
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
2-phenylmethoxy-5-pyridin-4-ylbenzonitrile
CID 69398181
2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile
CID 175686570
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
CID 175686489
2-ethynyl-4-methoxy-1-phenylmethoxybenzene
CID 154814757
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
3-[(3-methoxyphenyl)methoxy]pyridine-4-carbonitrile
CID 113269444
2-phenylmethoxybenzonitrile;propane
CID 142369146
4-methoxy-2-(3-methoxyphenyl)-5-phenylmethoxyaniline
CID 66880803
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile (CID 175686469) is 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile is COc1cccc(-c2ccc(OCc3ccccc3)c(C#N)c2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile?
The InChIKey is ILNNOBCYNGPTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-23-20-9-5-8-17(13-20)18-10-11-21(19(12-18)14-22)24-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile?
5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile has a molecular weight of 315.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 175686469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).