3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile

C21H20N2O — CID 67657213

IUPAC3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile
SMILESCCCCc1cc(Oc2cccc(C#N)c2C)c2ccccc2n1
InChIInChI=1S/C21H20N2O/c1-3-4-9-17-13-21(18-10-5-6-11-19(18)23-17)24-20-12-7-8-16(14-22)15(20)2/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyFHXVRAXSAHMAHT-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.55
Rot. Bonds5

About 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile

3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile (PubChem CID 67657213) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile
PubChem CID67657213
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile
SMILESCCCCc1cc(Oc2cccc(C#N)c2C)c2ccccc2n1
InChIInChI=1S/C21H20N2O/c1-3-4-9-17-13-21(18-10-5-6-11-19(18)23-17)24-20-12-7-8-16(14-22)15(20)2/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyFHXVRAXSAHMAHT-UHFFFAOYSA-N
XLogP5.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile?
The IUPAC name of 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile (CID 67657213) is 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile.
What is the SMILES notation for 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile?
The canonical SMILES for 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile is CCCCc1cc(Oc2cccc(C#N)c2C)c2ccccc2n1.
What is the InChIKey of 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile?
The InChIKey is FHXVRAXSAHMAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-3-4-9-17-13-21(18-10-5-6-11-19(18)23-17)24-20-12-7-8-16(14-22)15(20)2/h5-8,10-13H,3-4,9H2,1-2H3.
What are the key properties of 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile?
3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile has a molecular weight of 316.40 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylquinolin-4-yl)oxy-2-methylbenzonitrile is sourced from PubChem (CID 67657213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).