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

C20H19FN2O7 — CID 35481779

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c(OC)c1OC
InChIInChI=1S/C20H19FN2O7/c1-25-15-9-8-14(18(26-2)19(15)27-3)20(24)29-11-17-22-16(23-30-17)10-28-13-6-4-12(21)5-7-13/h4-9H,10-11H2,1-3H3
InChIKeyQTBVRPLBNCOQSY-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.17
Rot. Bonds9

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

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate (PubChem CID 35481779) has the molecular formula C20H19FN2O7 and a molecular weight of 418.38 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
PubChem CID35481779
Molecular FormulaC20H19FN2O7
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c(OC)c1OC
InChIInChI=1S/C20H19FN2O7/c1-25-15-9-8-14(18(26-2)19(15)27-3)20(24)29-11-17-22-16(23-30-17)10-28-13-6-4-12(21)5-7-13/h4-9H,10-11H2,1-3H3
InChIKeyQTBVRPLBNCOQSY-UHFFFAOYSA-N
XLogP3.17
TPSA102.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
[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 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35512107
[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-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 35367713
4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 31046973
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46510952
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
CID 46510880

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate (CID 35481779) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c(OC)c1OC.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate?
The InChIKey is QTBVRPLBNCOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O7/c1-25-15-9-8-14(18(26-2)19(15)27-3)20(24)29-11-17-22-16(23-30-17)10-28-13-6-4-12(21)5-7-13/h4-9H,10-11H2,1-3H3.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate has a molecular weight of 418.38 g/mol, XLogP of 3.17, 9 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 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 35481779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).