2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone

C20H21NO4 — CID 110647096

IUPAC2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1
InChIInChI=1S/C20H21NO4/c1-23-17-4-2-14(3-5-17)10-20(22)21-7-6-15-11-18-19(12-16(15)13-21)25-9-8-24-18/h2-5,11-12H,6-10,13H2,1H3
InChIKeyYNHOSJLREFWTEL-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone

2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone (PubChem CID 110647096) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
PubChem CID110647096
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1
InChIInChI=1S/C20H21NO4/c1-23-17-4-2-14(3-5-17)10-20(22)21-7-6-15-11-18-19(12-16(15)13-21)25-9-8-24-18/h2-5,11-12H,6-10,13H2,1H3
InChIKeyYNHOSJLREFWTEL-UHFFFAOYSA-N
XLogP2.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone (CID 110647096) is 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone is COc1ccc(CC(=O)N2CCc3cc4c(cc3C2)OCCO4)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
The InChIKey is YNHOSJLREFWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-23-17-4-2-14(3-5-17)10-20(22)21-7-6-15-11-18-19(12-16(15)13-21)25-9-8-24-18/h2-5,11-12H,6-10,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone?
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone is sourced from PubChem (CID 110647096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).