3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate

C19H17N3O3 — CID 139086057

IUPAC3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
SMILESCc1ccc(-c2noc(COc3cccc4cccnc34)n2)cc1.O
InChIInChI=1S/C19H15N3O2.H2O/c1-13-7-9-15(10-8-13)19-21-17(24-22-19)12-23-16-6-2-4-14-5-3-11-20-18(14)16;/h2-11H,12H2,1H3;1H2
InChIKeyZJAQKPSPILIBCL-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.35
Rot. Bonds4

About 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate

3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate (PubChem CID 139086057) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
PubChem CID139086057
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
SMILESCc1ccc(-c2noc(COc3cccc4cccnc34)n2)cc1.O
InChIInChI=1S/C19H15N3O2.H2O/c1-13-7-9-15(10-8-13)19-21-17(24-22-19)12-23-16-6-2-4-14-5-3-11-20-18(14)16;/h2-11H,12H2,1H3;1H2
InChIKeyZJAQKPSPILIBCL-UHFFFAOYSA-N
XLogP3.35
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029327
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089
5-(naphthalen-1-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 873913
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
8-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]quinoline-2-carboxamide
CID 56911650
5-[(2,4-dimethylphenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 876326
5-[(2,3-dichlorophenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 7611454
5-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 4038085
3-(4-fluorophenyl)-5-[(2-nitro-3-pyridinyl)oxymethyl]-1,2,4-oxadiazole
CID 40676082

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate?
The IUPAC name of 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate (CID 139086057) is 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate.
What is the SMILES notation for 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate?
The canonical SMILES for 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate is Cc1ccc(-c2noc(COc3cccc4cccnc34)n2)cc1.O.
What is the InChIKey of 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate?
The InChIKey is ZJAQKPSPILIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2.H2O/c1-13-7-9-15(10-8-13)19-21-17(24-22-19)12-23-16-6-2-4-14-5-3-11-20-18(14)16;/h2-11H,12H2,1H3;1H2.
What are the key properties of 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate?
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate has a molecular weight of 335.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate is sourced from PubChem (CID 139086057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).