5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one

C21H19NO4 — CID 43985578

IUPAC5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O
InChIInChI=1S/C21H19NO4/c1-3-12-22-13-11-17-18(21(22)24)5-4-6-20(17)26-14-19(23)15-7-9-16(25-2)10-8-15/h3-11,13H,1,12,14H2,2H3
InChIKeyVKJUTQDAUOCNLK-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.46
Rot. Bonds7

About 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one

5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one (PubChem CID 43985578) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
PubChem CID43985578
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O
InChIInChI=1S/C21H19NO4/c1-3-12-22-13-11-17-18(21(22)24)5-4-6-20(17)26-14-19(23)15-7-9-16(25-2)10-8-15/h3-11,13H,1,12,14H2,2H3
InChIKeyVKJUTQDAUOCNLK-UHFFFAOYSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,4-dimethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293259
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-propylacetamide
CID 43985309
1-(4-methoxyphenyl)-2-naphthalen-1-yloxyethanone
CID 896643
N-(2-methylphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293248
N-cyclopentyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293273
N-(2-ethoxyphenyl)-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 7293257
N-cyclohexyl-2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxyacetamide
CID 43985294
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(2-ethoxyethyl)isoquinolin-1-one
CID 7293402
2-(1-oxo-2-prop-2-enylisoquinolin-5-yl)oxy-N-(1,3-thiazol-2-yl)acetamide
CID 43985301
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-prop-2-enylacetamide
CID 18575801
5-prop-2-enoxy-2-propylisoquinolin-1-one
CID 43985528
2-(2-ethyl-1-oxoisoquinolin-5-yl)oxy-N-methylacetamide
CID 7293155

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one?
The IUPAC name of 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one (CID 43985578) is 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one?
The canonical SMILES for 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one is C=CCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O.
What is the InChIKey of 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one?
The InChIKey is VKJUTQDAUOCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-3-12-22-13-11-17-18(21(22)24)5-4-6-20(17)26-14-19(23)15-7-9-16(25-2)10-8-15/h3-11,13H,1,12,14H2,2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one?
5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one has a molecular weight of 349.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-prop-2-enylisoquinolin-1-one is sourced from PubChem (CID 43985578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).