1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone

C16H14N2O3 — CID 115506377

IUPAC1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc2cccc(Cc3noc(C(C)=O)n3)c2c1
InChIInChI=1S/C16H14N2O3/c1-10(19)16-17-15(18-21-16)8-12-5-3-4-11-6-7-13(20-2)9-14(11)12/h3-7,9H,8H2,1-2H3
InChIKeyWMYAVZJIAWYHMM-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.02
Rot. Bonds4

About 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone

1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 115506377) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID115506377
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
SMILESCOc1ccc2cccc(Cc3noc(C(C)=O)n3)c2c1
InChIInChI=1S/C16H14N2O3/c1-10(19)16-17-15(18-21-16)8-12-5-3-4-11-6-7-13(20-2)9-14(11)12/h3-7,9H,8H2,1-2H3
InChIKeyWMYAVZJIAWYHMM-UHFFFAOYSA-N
XLogP3.02
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone (CID 115506377) is 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is COc1ccc2cccc(Cc3noc(C(C)=O)n3)c2c1.
What is the InChIKey of 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is WMYAVZJIAWYHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10(19)16-17-15(18-21-16)8-12-5-3-4-11-6-7-13(20-2)9-14(11)12/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone?
1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 282.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-methoxynaphthalen-1-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 115506377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).