3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

C13H16N2O3 — CID 136927411

IUPAC3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCOCc1noc(-c2ccc(O)cc2C)n1
InChIInChI=1S/C13H16N2O3/c1-3-6-17-8-12-14-13(18-15-12)11-5-4-10(16)7-9(11)2/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyWOQMIOBSIPOMDH-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.68
Rot. Bonds5

About 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol

3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136927411) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136927411
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCCCOCc1noc(-c2ccc(O)cc2C)n1
InChIInChI=1S/C13H16N2O3/c1-3-6-17-8-12-14-13(18-15-12)11-5-4-10(16)7-9(11)2/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyWOQMIOBSIPOMDH-UHFFFAOYSA-N
XLogP2.68
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701059
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751338
3-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844927
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751036
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751149
5-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 167795893
N-methyl-2-[2-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 104548430
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 90939332
3-[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136983498
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751161
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323958

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136927411) is 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is CCCOCc1noc(-c2ccc(O)cc2C)n1.
What is the InChIKey of 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is WOQMIOBSIPOMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-6-17-8-12-14-13(18-15-12)11-5-4-10(16)7-9(11)2/h4-5,7,16H,3,6,8H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol?
3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 248.28 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136927411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).