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

C21H15F3N2O5 — CID 32744098

IUPAC[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)15-5-3-14(4-6-15)20-25-18(31-26-20)12-30-19(27)8-2-13-1-7-16-17(11-13)29-10-9-28-16/h1-8,11H,9-10,12H2/b8-2+
InChIKeyOMHHVAVZGXIXRF-KRXBUXKQSA-N
MW432.35 g/mol
LogP4.28
Rot. Bonds5

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

[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 32744098) has the molecular formula C21H15F3N2O5 and a molecular weight of 432.35 g/mol. Its IUPAC name is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID32744098
Molecular FormulaC21H15F3N2O5
Molecular Weight432.35 g/mol
Exact Mass432.09
IUPAC Name[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCO2)OCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C21H15F3N2O5/c22-21(23,24)15-5-3-14(4-6-15)20-25-18(31-26-20)12-30-19(27)8-2-13-1-7-16-17(11-13)29-10-9-28-16/h1-8,11H,9-10,12H2/b8-2+
InChIKeyOMHHVAVZGXIXRF-KRXBUXKQSA-N
XLogP4.28
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [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) is [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is O=C(/C=C/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 (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is OMHHVAVZGXIXRF-KRXBUXKQSA-N. The full InChI is InChI=1S/C21H15F3N2O5/c22-21(23,24)15-5-3-14(4-6-15)20-25-18(31-26-20)12-30-19(27)8-2-13-1-7-16-17(11-13)29-10-9-28-16/h1-8,11H,9-10,12H2/b8-2+.
What are the key properties of [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 432.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 32744098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).