3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole

C21H20F2N2O5 — CID 78817377

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
SMILESC=CCc1ccc(OCc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)c(OC)c1
InChIInChI=1S/C21H20F2N2O5/c1-4-5-13-6-8-15(17(10-13)26-2)28-12-19-24-20(25-30-19)14-7-9-16(29-21(22)23)18(11-14)27-3/h4,6-11,21H,1,5,12H2,2-3H3
InChIKeyCGXUVVFBBQJGIM-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.66
Rot. Bonds10

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole

3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 78817377) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID78817377
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
SMILESC=CCc1ccc(OCc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)c(OC)c1
InChIInChI=1S/C21H20F2N2O5/c1-4-5-13-6-8-15(17(10-13)26-2)28-12-19-24-20(25-30-19)14-7-9-16(29-21(22)23)18(11-14)27-3/h4,6-11,21H,1,5,12H2,2-3H3
InChIKeyCGXUVVFBBQJGIM-UHFFFAOYSA-N
XLogP4.66
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 9355323
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2,5-dimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 78817284
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
1-[5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855647
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46810781
(E)-1-(4-chlorophenyl)-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methoxy]methanimine
CID 78817364
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55365781
5-(4-methoxyphenyl)-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole
CID 78878564
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(3,4-dimethylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 60517006
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 46544196
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole (CID 78817377) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole is C=CCc1ccc(OCc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)c(OC)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is CGXUVVFBBQJGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-4-5-13-6-8-15(17(10-13)26-2)28-12-19-24-20(25-30-19)14-7-9-16(29-21(22)23)18(11-14)27-3/h4,6-11,21H,1,5,12H2,2-3H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 418.40 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78817377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).