3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one

C19H17NO3 — CID 14667357

IUPAC3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one
SMILESC=Cc1cc(OC)c(OC)cc1-c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17NO3/c1-4-12-10-17(22-2)18(23-3)11-15(12)16-9-13-7-5-6-8-14(13)19(21)20-16/h4-11H,1H2,2-3H3,(H,20,21)
InChIKeyODCLRUGYCRXKEH-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.86
Rot. Bonds4

About 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one

3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one (PubChem CID 14667357) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one
PubChem CID14667357
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one
SMILESC=Cc1cc(OC)c(OC)cc1-c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C19H17NO3/c1-4-12-10-17(22-2)18(23-3)11-15(12)16-9-13-7-5-6-8-14(13)19(21)20-16/h4-11H,1H2,2-3H3,(H,20,21)
InChIKeyODCLRUGYCRXKEH-UHFFFAOYSA-N
XLogP3.86
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)-4,5-dimethoxyphenyl]-6-methyl-2H-isoquinolin-1-one
CID 44574383
3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
CID 123349936
3-ethenyl-1-methoxynaphthalene
CID 22386223
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
CID 95763189
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
6-(2-ethenyl-4,5-dimethoxyphenyl)-2-phenylpyrimidin-4-amine
CID 15635121
3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
CID 53494968
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
CID 69181532
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
CID 137257118
6-bromo-7-methoxybenzo[7]annulen-9-one
CID 121011768

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one (CID 14667357) is 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one is C=Cc1cc(OC)c(OC)cc1-c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one?
The InChIKey is ODCLRUGYCRXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-4-12-10-17(22-2)18(23-3)11-15(12)16-9-13-7-5-6-8-14(13)19(21)20-16/h4-11H,1H2,2-3H3,(H,20,21).
What are the key properties of 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one?
3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one has a molecular weight of 307.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4,5-dimethoxyphenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 14667357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).