3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C16H18N2O2 — CID 65405863

IUPAC3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCc3ccccc3C2)no1
InChIInChI=1S/C16H18N2O2/c1-10(11(2)19)16-17-15(18-20-16)14-8-7-12-5-3-4-6-13(12)9-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyQRMOVNUKUROFID-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.03
Rot. Bonds3

About 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 65405863) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID65405863
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(C2CCc3ccccc3C2)no1
InChIInChI=1S/C16H18N2O2/c1-10(11(2)19)16-17-15(18-20-16)14-8-7-12-5-3-4-6-13(12)9-14/h3-6,10,14H,7-9H2,1-2H3
InChIKeyQRMOVNUKUROFID-UHFFFAOYSA-N
XLogP3.03
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

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Related Compounds

3-[(S)-(2,5-dimethylphenyl)-(4-fluorophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 168328518
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 164637115
3-Benzhydryl-5-methyl-1,2,4-oxadiazole
CID 168328515
3-[3-[(2-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55200666
1-[3-[(3,5-Difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 55201999
3-[3-(5-Fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 55202196
1-[3-[(4-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
1,1-Difluoro-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 55203157
2-[3-[(3-Fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 55222422
3-[3-(5-Fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344219
3-[3-(4-Fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 63344244
1,1,1-Trifluoro-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344329

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 65405863) is 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(C2CCc3ccccc3C2)no1.
What is the InChIKey of 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is QRMOVNUKUROFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(11(2)19)16-17-15(18-20-16)14-8-7-12-5-3-4-6-13(12)9-14/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 270.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 65405863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).