2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid

C17H18N2O4 — CID 54453812

IUPAC2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2=CCC1=CONC=N1
InChIInChI=1S/C17H18N2O4/c20-17(21)10-22-16-6-2-4-14-12(3-1-5-15(14)16)7-8-13-9-23-19-11-18-13/h2,4,6-7,9,11H,1,3,5,8,10H2,(H,18,19)(H,20,21)
InChIKeyWWUBDGHUUROJHK-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.66
Rot. Bonds5

About 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid

2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid (PubChem CID 54453812) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
PubChem CID54453812
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2=CCC1=CONC=N1
InChIInChI=1S/C17H18N2O4/c20-17(21)10-22-16-6-2-4-14-12(3-1-5-15(14)16)7-8-13-9-23-19-11-18-13/h2,4,6-7,9,11H,1,3,5,8,10H2,(H,18,19)(H,20,21)
InChIKeyWWUBDGHUUROJHK-UHFFFAOYSA-N
XLogP2.66
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid (CID 54453812) is 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2=CCC1=CONC=N1.
What is the InChIKey of 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
The InChIKey is WWUBDGHUUROJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-17(21)10-22-16-6-2-4-14-12(3-1-5-15(14)16)7-8-13-9-23-19-11-18-13/h2,4,6-7,9,11H,1,3,5,8,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid?
2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2H-1,2,4-oxadiazin-5-yl)ethylidene]-7,8-dihydro-6H-naphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 54453812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).