4-(2-butyl-6-methoxyphenyl)benzonitrile

C18H19NO — CID 10956438

IUPAC4-(2-butyl-6-methoxyphenyl)benzonitrile
SMILESCCCCc1cccc(OC)c1-c1ccc(C#N)cc1
InChIInChI=1S/C18H19NO/c1-3-4-6-15-7-5-8-17(20-2)18(15)16-11-9-14(13-19)10-12-16/h5,7-12H,3-4,6H2,1-2H3
InChIKeyILOGSWVDSQFBFE-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.58
Rot. Bonds5

About 4-(2-butyl-6-methoxyphenyl)benzonitrile

4-(2-butyl-6-methoxyphenyl)benzonitrile (PubChem CID 10956438) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(2-butyl-6-methoxyphenyl)benzonitrile.

Molecular Properties

Compound Name4-(2-butyl-6-methoxyphenyl)benzonitrile
PubChem CID10956438
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-(2-butyl-6-methoxyphenyl)benzonitrile
SMILESCCCCc1cccc(OC)c1-c1ccc(C#N)cc1
InChIInChI=1S/C18H19NO/c1-3-4-6-15-7-5-8-17(20-2)18(15)16-11-9-14(13-19)10-12-16/h5,7-12H,3-4,6H2,1-2H3
InChIKeyILOGSWVDSQFBFE-UHFFFAOYSA-N
XLogP4.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butyl-6-methoxyphenyl)benzonitrile?
The IUPAC name of 4-(2-butyl-6-methoxyphenyl)benzonitrile (CID 10956438) is 4-(2-butyl-6-methoxyphenyl)benzonitrile.
What is the SMILES notation for 4-(2-butyl-6-methoxyphenyl)benzonitrile?
The canonical SMILES for 4-(2-butyl-6-methoxyphenyl)benzonitrile is CCCCc1cccc(OC)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-butyl-6-methoxyphenyl)benzonitrile?
The InChIKey is ILOGSWVDSQFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-4-6-15-7-5-8-17(20-2)18(15)16-11-9-14(13-19)10-12-16/h5,7-12H,3-4,6H2,1-2H3.
What are the key properties of 4-(2-butyl-6-methoxyphenyl)benzonitrile?
4-(2-butyl-6-methoxyphenyl)benzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butyl-6-methoxyphenyl)benzonitrile is sourced from PubChem (CID 10956438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).