4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile

C20H18N2O — CID 39768352

IUPAC4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
SMILESCc1cc(C)c2c(c1)c(C)cc(=O)n2Cc1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O/c1-13-8-15(3)20-18(9-13)14(2)10-19(23)22(20)12-17-6-4-16(11-21)5-7-17/h4-10H,12H2,1-3H3
InChIKeyRDJSLQHFJBTZPX-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.85
Rot. Bonds2

About 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile

4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile (PubChem CID 39768352) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
PubChem CID39768352
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile
SMILESCc1cc(C)c2c(c1)c(C)cc(=O)n2Cc1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O/c1-13-8-15(3)20-18(9-13)14(2)10-19(23)22(20)12-17-6-4-16(11-21)5-7-17/h4-10H,12H2,1-3H3
InChIKeyRDJSLQHFJBTZPX-UHFFFAOYSA-N
XLogP3.85
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile (CID 39768352) is 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile is Cc1cc(C)c2c(c1)c(C)cc(=O)n2Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile?
The InChIKey is RDJSLQHFJBTZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-13-8-15(3)20-18(9-13)14(2)10-19(23)22(20)12-17-6-4-16(11-21)5-7-17/h4-10H,12H2,1-3H3.
What are the key properties of 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile?
4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6,8-trimethyl-2-oxoquinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 39768352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).