5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole

C17H14N2O4 — CID 672375

IUPAC5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N2O4/c1-11-2-4-12(5-3-11)17-18-16(23-19-17)9-20-13-6-7-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyCMDKMKTUWDHFON-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.35
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole

5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole (PubChem CID 672375) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
PubChem CID672375
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C17H14N2O4/c1-11-2-4-12(5-3-11)17-18-16(23-19-17)9-20-13-6-7-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3
InChIKeyCMDKMKTUWDHFON-UHFFFAOYSA-N
XLogP3.35
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-phenyl-[1,2,4]oxadiazole
CID 654925
3-(3,4-Dimethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 883856
5-[(2-Methoxyphenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 893340
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227641
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2233286
3-[(2H-1,3-Benzodioxol-5-yloxy)methyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42692368
5-[(2-Methoxyphenoxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 781135
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 42692295
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 42692332
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(3-chlorophenyl)-1,2,4-oxadiazole
CID 42692433
3-(1,3-Benzodioxol-5-yloxymethyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 42692452
3-(1,3-Benzodioxol-5-yl)-5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 5300602

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole (CID 672375) is 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(COc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is CMDKMKTUWDHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-2-4-12(5-3-11)17-18-16(23-19-17)9-20-13-6-7-14-15(8-13)22-10-21-14/h2-8H,9-10H2,1H3.
What are the key properties of 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole?
5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 310.31 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxymethyl)-3-(4-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 672375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).