3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole

C17H14N2O4 — CID 17436419

IUPAC3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C17H14N2O4/c1-11-18-17(19-23-11)13-3-5-14(6-4-13)20-9-12-2-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyUWOXULXMGHWZLD-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.35
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole

3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 17436419) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
PubChem CID17436419
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(OCc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C17H14N2O4/c1-11-18-17(19-23-11)13-3-5-14(6-4-13)20-9-12-2-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3
InChIKeyUWOXULXMGHWZLD-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

ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 39331926
3-[4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 71899929
5-(1,3-benzodioxol-5-ylmethoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19050339
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50778268
3-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]benzamide
CID 55631453
6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]
CID 154015424
methyl N-[3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-1,2-oxazol-5-yl]carbamate
CID 150963171
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
5-methyl-3-[4-[(5-nitrothiophen-3-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 86808315
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
CID 43285127
5-[(4-ethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 806936

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole (CID 17436419) is 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(-c2ccc(OCc3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is UWOXULXMGHWZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-11-18-17(19-23-11)13-3-5-14(6-4-13)20-9-12-2-7-15-16(8-12)22-10-21-15/h2-8H,9-10H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole?
3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-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 3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 17436419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).