1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one

C17H21NO3 — CID 166439225

IUPAC1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one
SMILESCCCCn1c(=O)c(C2COCCO2)cc2ccccc21
InChIInChI=1S/C17H21NO3/c1-2-3-8-18-15-7-5-4-6-13(15)11-14(17(18)19)16-12-20-9-10-21-16/h4-7,11,16H,2-3,8-10,12H2,1H3
InChIKeyMIJRVJANXHYFQA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.89
Rot. Bonds4

About 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one

1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one (PubChem CID 166439225) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one.

Molecular Properties

Compound Name1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one
PubChem CID166439225
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one
SMILESCCCCn1c(=O)c(C2COCCO2)cc2ccccc21
InChIInChI=1S/C17H21NO3/c1-2-3-8-18-15-7-5-4-6-13(15)11-14(17(18)19)16-12-20-9-10-21-16/h4-7,11,16H,2-3,8-10,12H2,1H3
InChIKeyMIJRVJANXHYFQA-UHFFFAOYSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one?
The IUPAC name of 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one (CID 166439225) is 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one.
What is the SMILES notation for 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one?
The canonical SMILES for 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one is CCCCn1c(=O)c(C2COCCO2)cc2ccccc21.
What is the InChIKey of 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one?
The InChIKey is MIJRVJANXHYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-8-18-15-7-5-4-6-13(15)11-14(17(18)19)16-12-20-9-10-21-16/h4-7,11,16H,2-3,8-10,12H2,1H3.
What are the key properties of 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one?
1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,4-dioxan-2-yl)quinolin-2-one is sourced from PubChem (CID 166439225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).