5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol

C13H16N2O3 — CID 65094056

IUPAC5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
SMILESCOCCCc1noc(-c2ccc(C)c(O)c2)n1
InChIInChI=1S/C13H16N2O3/c1-9-5-6-10(8-11(9)16)13-14-12(15-18-13)4-3-7-17-2/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyWAXMFWYVHORPBB-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.33
Rot. Bonds5

About 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol

5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol (PubChem CID 65094056) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol.

Molecular Properties

Compound Name5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
PubChem CID65094056
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
SMILESCOCCCc1noc(-c2ccc(C)c(O)c2)n1
InChIInChI=1S/C13H16N2O3/c1-9-5-6-10(8-11(9)16)13-14-12(15-18-13)4-3-7-17-2/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyWAXMFWYVHORPBB-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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

2-(3-Phenyl-1,2,4-oxadiazol-5-yl)phenol
CID 779192
5-(3-Methoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 619837
2-[5-(2-Hydroxyphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 767655
4-[5-(3-Methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747270
3,5-Bis(3-methoxyphenyl)-1,2,4-oxadiazole
CID 2989748
(6E)-6-[3-[(E)-2-(4-fluorophenyl)ethenyl]-2H-1,2,4-oxadiazol-5-ylidene]cyclohexa-2,4-dien-1-one
CID 135419177
2-(3-Benzyl-1,2,4-oxadiazol-5-yl)phenol
CID 136182355
2-[3-[4-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenol
CID 164616426
US11066396, Example 205
CID 132258442
4-(5-Methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 7127808
4-(5-Ethyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 24208814
5-(2-Methoxybenzyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750622

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol?
The IUPAC name of 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol (CID 65094056) is 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol.
What is the SMILES notation for 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol?
The canonical SMILES for 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol is COCCCc1noc(-c2ccc(C)c(O)c2)n1.
What is the InChIKey of 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol?
The InChIKey is WAXMFWYVHORPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-5-6-10(8-11(9)16)13-14-12(15-18-13)4-3-7-17-2/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol?
5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol has a molecular weight of 248.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylphenol is sourced from PubChem (CID 65094056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).