[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C22H17F3N2O6 — CID 46516392

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)15-4-1-13(2-5-15)21-26-19(33-27-21)12-32-20(29)8-6-16(28)14-3-7-17-18(11-14)31-10-9-30-17/h1-5,7,11H,6,8-10,12H2
InChIKeyYFWVRNBUAVABHI-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.23
Rot. Bonds7

About [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 46516392) has the molecular formula C22H17F3N2O6 and a molecular weight of 462.38 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID46516392
Molecular FormulaC22H17F3N2O6
Molecular Weight462.38 g/mol
Exact Mass462.10
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C22H17F3N2O6/c23-22(24,25)15-4-1-13(2-5-15)21-26-19(33-27-21)12-32-20(29)8-6-16(28)14-3-7-17-18(11-14)31-10-9-30-17/h1-5,7,11H,6,8-10,12H2
InChIKeyYFWVRNBUAVABHI-UHFFFAOYSA-N
XLogP4.23
TPSA100.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 32744098
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46659381
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoate
CID 55999350
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methylphenyl)acetate
CID 46517032
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55529702
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55529352
(2-bromo-4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 16592669
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 43028314

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 46516392) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is YFWVRNBUAVABHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O6/c23-22(24,25)15-4-1-13(2-5-15)21-26-19(33-27-21)12-32-20(29)8-6-16(28)14-3-7-17-18(11-14)31-10-9-30-17/h1-5,7,11H,6,8-10,12H2.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 462.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 46516392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).