4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile

C17H17NO — CID 172989867

IUPAC4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
SMILESCOc1ccc(C#N)c(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H17NO/c1-12(2)13-4-6-14(7-5-13)17-10-16(19-3)9-8-15(17)11-18/h4-10,12H,1-3H3
InChIKeyUWQMUHWTLXTNOO-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.36
Rot. Bonds3

About 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile

4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile (PubChem CID 172989867) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
PubChem CID172989867
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
SMILESCOc1ccc(C#N)c(-c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H17NO/c1-12(2)13-4-6-14(7-5-13)17-10-16(19-3)9-8-15(17)11-18/h4-10,12H,1-3H3
InChIKeyUWQMUHWTLXTNOO-UHFFFAOYSA-N
XLogP4.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989698
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
2-chloro-4-propan-2-ylbenzonitrile
CID 59856292
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
2-methoxy-5-(4-methoxyphenyl)benzonitrile
CID 59113876
2-(2-fluoro-5-methoxyphenyl)-4-methylbenzonitrile
CID 172915420
5-(2-methoxy-4-propan-2-ylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828140
2-ethynyl-5-methoxybenzonitrile
CID 166529929

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile?
The IUPAC name of 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile (CID 172989867) is 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile.
What is the SMILES notation for 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile?
The canonical SMILES for 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile is COc1ccc(C#N)c(-c2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile?
The InChIKey is UWQMUHWTLXTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12(2)13-4-6-14(7-5-13)17-10-16(19-3)9-8-15(17)11-18/h4-10,12H,1-3H3.
What are the key properties of 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile?
4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 172989867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).