[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate

C19H15F3N2O6 — CID 46856715

IUPAC[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(OC)c1
InChIInChI=1S/C19H15F3N2O6/c1-26-13-7-8-14(15(9-13)27-2)18(25)28-10-16-23-17(24-30-16)11-3-5-12(6-4-11)29-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyMLBVKQDPSQEZIF-UHFFFAOYSA-N
MW424.33 g/mol
LogP4.01
Rot. Bonds7

About [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate

[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate (PubChem CID 46856715) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
PubChem CID46856715
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(OC)c1
InChIInChI=1S/C19H15F3N2O6/c1-26-13-7-8-14(15(9-13)27-2)18(25)28-10-16-23-17(24-30-16)11-3-5-12(6-4-11)29-19(20,21)22/h3-9H,10H2,1-2H3
InChIKeyMLBVKQDPSQEZIF-UHFFFAOYSA-N
XLogP4.01
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-iodobenzoate
CID 16611773
2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862

Frequently Asked Questions

What is the IUPAC name of [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate?
The IUPAC name of [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate (CID 46856715) is [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate.
What is the SMILES notation for [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate?
The canonical SMILES for [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(OC)c1.
What is the InChIKey of [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate?
The InChIKey is MLBVKQDPSQEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-26-13-7-8-14(15(9-13)27-2)18(25)28-10-16-23-17(24-30-16)11-3-5-12(6-4-11)29-19(20,21)22/h3-9H,10H2,1-2H3.
What are the key properties of [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate?
[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate has a molecular weight of 424.33 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate is sourced from PubChem (CID 46856715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).