4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one

C21H23NO2 — CID 56951438

IUPAC4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one
SMILESCCOCc1c(-c2ccccc2C)n(C)c(=O)c2ccc(C)cc12
InChIInChI=1S/C21H23NO2/c1-5-24-13-19-18-12-14(2)10-11-17(18)21(23)22(4)20(19)16-9-7-6-8-15(16)3/h6-12H,5,13H2,1-4H3
InChIKeyKFRWRANIGPZGRC-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.36
Rot. Bonds4

About 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one

4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one (PubChem CID 56951438) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one
PubChem CID56951438
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one
SMILESCCOCc1c(-c2ccccc2C)n(C)c(=O)c2ccc(C)cc12
InChIInChI=1S/C21H23NO2/c1-5-24-13-19-18-12-14(2)10-11-17(18)21(23)22(4)20(19)16-9-7-6-8-15(16)3/h6-12H,5,13H2,1-4H3
InChIKeyKFRWRANIGPZGRC-UHFFFAOYSA-N
XLogP4.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-dimethyl-1-oxo-3-phenylisoquinolin-4-yl)-N-methylpropanamide
CID 22914857
2,5-dimethyl-1,3-diphenylisoindole
CID 4267799
2,4,6-trimethylisoquinolin-1-one
CID 59073854
butane;1,4-dimethyl-2-(2-methylphenyl)benzene
CID 142975298
2-methyl-3-phenyl-4-(propan-2-yloxymethyl)isoquinolin-1-one
CID 56951295
2-methyl-4-(2-methylphenyl)isoquinolin-1-one
CID 10377377
7-methyl-2-(2-methylphenyl)chromen-4-one
CID 4038144
5-ethoxy-2,6-dimethyl-4-(2-methylphenyl)pyridazin-3-one
CID 58092176
(9R)-4,12,14-trimethyl-17-(2-methylphenyl)-9-(4-methylphenyl)-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-13,15-dione
CID 92500694
ethyl 2-[(6-methyl-5,11-dioxoindeno[1,2-c]isoquinolin-3-yl)amino]acetate
CID 71546982
4-benzyl-2,6-dimethylphthalazin-1-one
CID 15959130
ethane;1-(ethoxymethyl)-2-methylbenzene
CID 143583110

Frequently Asked Questions

What is the IUPAC name of 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one (CID 56951438) is 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one is CCOCc1c(-c2ccccc2C)n(C)c(=O)c2ccc(C)cc12.
What is the InChIKey of 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is KFRWRANIGPZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-5-24-13-19-18-12-14(2)10-11-17(18)21(23)22(4)20(19)16-9-7-6-8-15(16)3/h6-12H,5,13H2,1-4H3.
What are the key properties of 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one?
4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethoxymethyl)-2,6-dimethyl-3-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 56951438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).