2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one

C20H19NO3 — CID 16637727

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one
SMILESCn1c(CCc2ccc3c(c2)OCCO3)cc(=O)c2ccccc21
InChIInChI=1S/C20H19NO3/c1-21-15(13-18(22)16-4-2-3-5-17(16)21)8-6-14-7-9-19-20(12-14)24-11-10-23-19/h2-5,7,9,12-13H,6,8,10-11H2,1H3
InChIKeyINSXMULAHRJOBY-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one (PubChem CID 16637727) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one
PubChem CID16637727
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one
SMILESCn1c(CCc2ccc3c(c2)OCCO3)cc(=O)c2ccccc21
InChIInChI=1S/C20H19NO3/c1-21-15(13-18(22)16-4-2-3-5-17(16)21)8-6-14-7-9-19-20(12-14)24-11-10-23-19/h2-5,7,9,12-13H,6,8,10-11H2,1H3
InChIKeyINSXMULAHRJOBY-UHFFFAOYSA-N
XLogP3.09
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one (CID 16637727) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one is Cn1c(CCc2ccc3c(c2)OCCO3)cc(=O)c2ccccc21.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one?
The InChIKey is INSXMULAHRJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-21-15(13-18(22)16-4-2-3-5-17(16)21)8-6-14-7-9-19-20(12-14)24-11-10-23-19/h2-5,7,9,12-13H,6,8,10-11H2,1H3.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one has a molecular weight of 321.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methylquinolin-4-one is sourced from PubChem (CID 16637727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).