ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate

C19H16N2O6 — CID 39331926

IUPACethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C19H16N2O6/c1-2-23-19(22)18-20-17(21-27-18)13-5-3-12(4-6-13)10-24-14-7-8-15-16(9-14)26-11-25-15/h3-9H,2,10-11H2,1H3
InChIKeyZSLBBPIKJAINQA-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.22
Rot. Bonds6

About ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 39331926) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID39331926
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Nameethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C19H16N2O6/c1-2-23-19(22)18-20-17(21-27-18)13-5-3-12(4-6-13)10-24-14-7-8-15-16(9-14)26-11-25-15/h3-9H,2,10-11H2,1H3
InChIKeyZSLBBPIKJAINQA-UHFFFAOYSA-N
XLogP3.22
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
CID 17436419
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
ethyl 3-[3-chloro-5-hydroxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 144592491
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 3-(3,4-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 57360994
3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
CID 29136018
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-(1,3-benzodioxol-5-yloxymethyl)-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 29128059
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
CID 51047439
methyl N-[3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-1,2-oxazol-5-yl]carbamate
CID 150963171
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate (CID 39331926) is ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is ZSLBBPIKJAINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-23-19(22)18-20-17(21-27-18)13-5-3-12(4-6-13)10-24-14-7-8-15-16(9-14)26-11-25-15/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 39331926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).