3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one

C16H17NO3 — CID 166439224

IUPAC3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one
SMILESC=CCn1c(=O)c(C2COCCO2)cc2ccccc21
InChIInChI=1S/C16H17NO3/c1-2-7-17-14-6-4-3-5-12(14)10-13(16(17)18)15-11-19-8-9-20-15/h2-6,10,15H,1,7-9,11H2
InChIKeyHOBJEGDKEUSQQG-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.28
Rot. Bonds3

About 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one

3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one (PubChem CID 166439224) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one
PubChem CID166439224
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one
SMILESC=CCn1c(=O)c(C2COCCO2)cc2ccccc21
InChIInChI=1S/C16H17NO3/c1-2-7-17-14-6-4-3-5-12(14)10-13(16(17)18)15-11-19-8-9-20-15/h2-6,10,15H,1,7-9,11H2
InChIKeyHOBJEGDKEUSQQG-UHFFFAOYSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one?
The IUPAC name of 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one (CID 166439224) is 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one is C=CCn1c(=O)c(C2COCCO2)cc2ccccc21.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one?
The InChIKey is HOBJEGDKEUSQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-7-17-14-6-4-3-5-12(14)10-13(16(17)18)15-11-19-8-9-20-15/h2-6,10,15H,1,7-9,11H2.
What are the key properties of 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one?
3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one has a molecular weight of 271.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-1-prop-2-enylquinolin-2-one is sourced from PubChem (CID 166439224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).