3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one

C21H19NO2 — CID 56675528

IUPAC3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2ccc(OC)cc2C=C)cc2ccccc2c1=O
InChIInChI=1S/C21H19NO2/c1-4-12-22-20(14-16-8-6-7-9-19(16)21(22)23)18-11-10-17(24-3)13-15(18)5-2/h4-11,13-14H,1-2,12H2,3H3
InChIKeyQPOXXYLYRCNOES-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.51
Rot. Bonds5

About 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one

3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one (PubChem CID 56675528) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one.

Molecular Properties

Compound Name3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one
PubChem CID56675528
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2ccc(OC)cc2C=C)cc2ccccc2c1=O
InChIInChI=1S/C21H19NO2/c1-4-12-22-20(14-16-8-6-7-9-19(16)21(22)23)18-11-10-17(24-3)13-15(18)5-2/h4-11,13-14H,1-2,12H2,3H3
InChIKeyQPOXXYLYRCNOES-UHFFFAOYSA-N
XLogP4.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one?
The IUPAC name of 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one (CID 56675528) is 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one.
What is the SMILES notation for 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one?
The canonical SMILES for 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one is C=CCn1c(-c2ccc(OC)cc2C=C)cc2ccccc2c1=O.
What is the InChIKey of 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one?
The InChIKey is QPOXXYLYRCNOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-4-12-22-20(14-16-8-6-7-9-19(16)21(22)23)18-11-10-17(24-3)13-15(18)5-2/h4-11,13-14H,1-2,12H2,3H3.
What are the key properties of 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one?
3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one has a molecular weight of 317.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4-methoxyphenyl)-2-prop-2-enylisoquinolin-1-one is sourced from PubChem (CID 56675528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).