4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile

C25H28N2O — CID 51050452

IUPAC4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(OC(C)(C)C)cc23)cc1
InChIInChI=1S/C25H28N2O/c1-16(2)13-23-21(15-26)24(18-9-7-17(3)8-10-18)20-14-19(28-25(4,5)6)11-12-22(20)27-23/h7-12,14,16H,13H2,1-6H3
InChIKeyJPYOZGUJQXUMSK-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.46
Rot. Bonds4

About 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile

4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile (PubChem CID 51050452) has the molecular formula C25H28N2O and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile
PubChem CID51050452
Molecular FormulaC25H28N2O
Molecular Weight372.51 g/mol
Exact Mass372.22
IUPAC Name4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(OC(C)(C)C)cc23)cc1
InChIInChI=1S/C25H28N2O/c1-16(2)13-23-21(15-26)24(18-9-7-17(3)8-10-18)20-14-19(28-25(4,5)6)11-12-22(20)27-23/h7-12,14,16H,13H2,1-6H3
InChIKeyJPYOZGUJQXUMSK-UHFFFAOYSA-N
XLogP6.46
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile (CID 51050452) is 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile is Cc1ccc(-c2c(C#N)c(CC(C)C)nc3ccc(OC(C)(C)C)cc23)cc1.
What is the InChIKey of 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile?
The InChIKey is JPYOZGUJQXUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O/c1-16(2)13-23-21(15-26)24(18-9-7-17(3)8-10-18)20-14-19(28-25(4,5)6)11-12-22(20)27-23/h7-12,14,16H,13H2,1-6H3.
What are the key properties of 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile?
4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile has a molecular weight of 372.51 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)quinoline-3-carbonitrile is sourced from PubChem (CID 51050452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).