3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole

C16H18N2O3 — CID 46158001

IUPAC3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
SMILESC=CCOc1ccc(-c2noc(C=C(C)C)n2)cc1OC
InChIInChI=1S/C16H18N2O3/c1-5-8-20-13-7-6-12(10-14(13)19-4)16-17-15(21-18-16)9-11(2)3/h5-7,9-10H,1,8H2,2-4H3
InChIKeyQJOANKHYNNFUNU-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.73
Rot. Bonds6

About 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole

3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole (PubChem CID 46158001) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
PubChem CID46158001
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole
SMILESC=CCOc1ccc(-c2noc(C=C(C)C)n2)cc1OC
InChIInChI=1S/C16H18N2O3/c1-5-8-20-13-7-6-12(10-14(13)19-4)16-17-15(21-18-16)9-11(2)3/h5-7,9-10H,1,8H2,2-4H3
InChIKeyQJOANKHYNNFUNU-UHFFFAOYSA-N
XLogP3.73
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopentyl-3-(3-methoxy-4-prop-2-enoxyphenyl)-1,2,4-oxadiazole
CID 42851452
5-[(Z)-1-chloro-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 9041813
2-methoxy-4-[2-[4-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]-1-prop-2-enoxybenzene
CID 54438729
1-[4-[2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42865910
3-(3,4-dimethoxyphenyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 2994581
3-(3-methoxy-4-propoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 46043975
3-(3-methoxy-4-prop-2-enoxyphenyl)-2-methylprop-2-en-1-ol
CID 79334099
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole (CID 46158001) is 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole is C=CCOc1ccc(-c2noc(C=C(C)C)n2)cc1OC.
What is the InChIKey of 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole?
The InChIKey is QJOANKHYNNFUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-5-8-20-13-7-6-12(10-14(13)19-4)16-17-15(21-18-16)9-11(2)3/h5-7,9-10H,1,8H2,2-4H3.
What are the key properties of 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole?
3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole has a molecular weight of 286.33 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-prop-2-enoxyphenyl)-5-(2-methylprop-1-enyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46158001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).