2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile

C27H32N2O — CID 69154155

IUPAC2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile
SMILESCc1ccc(-c2c(CC(C)(C)C)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1
InChIInChI=1S/C27H32N2O/c1-18(2)15-25-23(17-27(4,5)6)26(20-9-7-19(3)8-10-20)22-16-21(30-14-13-28)11-12-24(22)29-25/h7-12,16,18H,14-15,17H2,1-6H3
InChIKeyWPKXLUGHVBZGFF-UHFFFAOYSA-N
MW400.57 g/mol
LogP6.90
Rot. Bonds6

About 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile

2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile (PubChem CID 69154155) has the molecular formula C27H32N2O and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile
PubChem CID69154155
Molecular FormulaC27H32N2O
Molecular Weight400.57 g/mol
Exact Mass400.25
IUPAC Name2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile
SMILESCc1ccc(-c2c(CC(C)(C)C)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1
InChIInChI=1S/C27H32N2O/c1-18(2)15-25-23(17-27(4,5)6)26(20-9-7-19(3)8-10-20)22-16-21(30-14-13-28)11-12-24(22)29-25/h7-12,16,18H,14-15,17H2,1-6H3
InChIKeyWPKXLUGHVBZGFF-UHFFFAOYSA-N
XLogP6.90
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile?
The IUPAC name of 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile (CID 69154155) is 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile.
What is the SMILES notation for 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile?
The canonical SMILES for 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile is Cc1ccc(-c2c(CC(C)(C)C)c(CC(C)C)nc3ccc(OCC#N)cc23)cc1.
What is the InChIKey of 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile?
The InChIKey is WPKXLUGHVBZGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O/c1-18(2)15-25-23(17-27(4,5)6)26(20-9-7-19(3)8-10-20)22-16-21(30-14-13-28)11-12-24(22)29-25/h7-12,16,18H,14-15,17H2,1-6H3.
What are the key properties of 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile?
2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile has a molecular weight of 400.57 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetonitrile is sourced from PubChem (CID 69154155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).