[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate

C22H23FN2O7 — CID 35512107

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2nc(COc3ccc(F)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H23FN2O7/c1-27-17-10-14(11-18(28-2)22(17)29-3)4-9-21(26)31-13-20-24-19(25-32-20)12-30-16-7-5-15(23)6-8-16/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyWKRXZFQIJCFOAU-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.49
Rot. Bonds11

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 35512107) has the molecular formula C22H23FN2O7 and a molecular weight of 446.43 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID35512107
Molecular FormulaC22H23FN2O7
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2nc(COc3ccc(F)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C22H23FN2O7/c1-27-17-10-14(11-18(28-2)22(17)29-3)4-9-21(26)31-13-20-24-19(25-32-20)12-30-16-7-5-15(23)6-8-16/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyWKRXZFQIJCFOAU-UHFFFAOYSA-N
XLogP3.49
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate with MolForge

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46510952
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46544854
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
CID 46510880
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
(3-propyl-1,2,4-oxadiazol-5-yl)methyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 36687112
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-amino-4-chlorobenzoate
CID 46544136
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 35512107) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCc2nc(COc3ccc(F)cc3)no2)cc(OC)c1OC.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is WKRXZFQIJCFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O7/c1-27-17-10-14(11-18(28-2)22(17)29-3)4-9-21(26)31-13-20-24-19(25-32-20)12-30-16-7-5-15(23)6-8-16/h5-8,10-11H,4,9,12-13H2,1-3H3.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 446.43 g/mol, XLogP of 3.49, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 35512107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).