2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile

C24H25NO — CID 162656472

IUPAC2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile
SMILESCOc1ccc(-c2ccccc2C#N)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25NO/c1-26-23-7-6-19(21-5-3-2-4-20(21)15-25)11-22(23)24-12-16-8-17(13-24)10-18(9-16)14-24/h2-7,11,16-18H,8-10,12-14H2,1H3
InChIKeyBVZUPOZLNVYQET-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.70
Rot. Bonds3

About 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile

2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile (PubChem CID 162656472) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile
PubChem CID162656472
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC Name2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile
SMILESCOc1ccc(-c2ccccc2C#N)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H25NO/c1-26-23-7-6-19(21-5-3-2-4-20(21)15-25)11-22(23)24-12-16-8-17(13-24)10-18(9-16)14-24/h2-7,11,16-18H,8-10,12-14H2,1H3
InChIKeyBVZUPOZLNVYQET-UHFFFAOYSA-N
XLogP5.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methoxy-1-naphthonitrile
CID 80063
3,3-Bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 14537244
1-(4-Methoxyphenyl)cyclohexanecarbonitrile
CID 98629
2,3-Bis(4-methoxyphenyl)propanenitrile
CID 317203
4-(4-Cumylphenoxy)phthalonitrile
CID 371798
2-[(E)-2-(4-methoxyphenyl)ethenyl]benzonitrile
CID 12337291
Butanenitrile, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-
CID 118935
2-Methoxy-1-naphthonitrile
CID 85232
Cyanic acid, C,C'-[1,3-phenylenebis[(1-methylethylidene)-4,1-phenylene]] ester
CID 18377215
4,4'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))diphthalonitrile
CID 371799
Benzene, 1-methoxy-2,4-bis(1-phenylethyl)-
CID 98995
4-(2',6'-Dimethylphenoxy)phthalonitrile
CID 952073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile?
The IUPAC name of 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile (CID 162656472) is 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile.
What is the SMILES notation for 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile?
The canonical SMILES for 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile is COc1ccc(-c2ccccc2C#N)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile?
The InChIKey is BVZUPOZLNVYQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO/c1-26-23-7-6-19(21-5-3-2-4-20(21)15-25)11-22(23)24-12-16-8-17(13-24)10-18(9-16)14-24/h2-7,11,16-18H,8-10,12-14H2,1H3.
What are the key properties of 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile?
2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile has a molecular weight of 343.47 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantyl)-4-methoxyphenyl]benzonitrile is sourced from PubChem (CID 162656472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).