[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate

C20H17ClF2N2O5S — CID 55366909

IUPAC[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCOc1cc(-c2noc(COC(=O)CCSc3ccccc3Cl)n2)ccc1OC(F)F
InChIInChI=1S/C20H17ClF2N2O5S/c1-27-15-10-12(6-7-14(15)29-20(22)23)19-24-17(30-25-19)11-28-18(26)8-9-31-16-5-3-2-4-13(16)21/h2-7,10,20H,8-9,11H2,1H3
InChIKeyHFWBKIDUONXWDZ-UHFFFAOYSA-N
MW470.88 g/mol
LogP5.23
Rot. Bonds10

About [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 55366909) has the molecular formula C20H17ClF2N2O5S and a molecular weight of 470.88 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID55366909
Molecular FormulaC20H17ClF2N2O5S
Molecular Weight470.88 g/mol
Exact Mass470.05
IUPAC Name[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCOc1cc(-c2noc(COC(=O)CCSc3ccccc3Cl)n2)ccc1OC(F)F
InChIInChI=1S/C20H17ClF2N2O5S/c1-27-15-10-12(6-7-14(15)29-20(22)23)19-24-17(30-25-19)11-28-18(26)8-9-31-16-5-3-2-4-13(16)21/h2-7,10,20H,8-9,11H2,1H3
InChIKeyHFWBKIDUONXWDZ-UHFFFAOYSA-N
XLogP5.23
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55365866
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-naphthalen-2-yloxyacetate
CID 46810370
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 46810215
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 46630135
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 46810146
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426773
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-nitrophenoxy)acetate
CID 55364805
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 4-ethylbenzoate
CID 46810301
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
N-[(2-chlorophenyl)methyl]-N-[[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55684115
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 55365781
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095

Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate (CID 55366909) is [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate is COc1cc(-c2noc(COC(=O)CCSc3ccccc3Cl)n2)ccc1OC(F)F.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is HFWBKIDUONXWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O5S/c1-27-15-10-12(6-7-14(15)29-20(22)23)19-24-17(30-25-19)11-28-18(26)8-9-31-16-5-3-2-4-13(16)21/h2-7,10,20H,8-9,11H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate?
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 470.88 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 55366909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).