methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate

C26H23FN2O5 — CID 67528999

IUPACmethyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
SMILESCCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)OC)c(F)c3)no2)cc1COC
InChIInChI=1S/C26H23FN2O5/c1-4-33-23-8-6-5-7-20(23)19-11-10-17(13-18(19)15-31-2)25-28-24(29-34-25)16-9-12-21(22(27)14-16)26(30)32-3/h5-14H,4,15H2,1-3H3
InChIKeyUFNACCUSUKQMTB-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.54
Rot. Bonds8

About methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate

methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate (PubChem CID 67528999) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
PubChem CID67528999
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Namemethyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
SMILESCCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)OC)c(F)c3)no2)cc1COC
InChIInChI=1S/C26H23FN2O5/c1-4-33-23-8-6-5-7-20(23)19-11-10-17(13-18(19)15-31-2)25-28-24(29-34-25)16-9-12-21(22(27)14-16)26(30)32-3/h5-14H,4,15H2,1-3H3
InChIKeyUFNACCUSUKQMTB-UHFFFAOYSA-N
XLogP5.54
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
methyl 3-methoxy-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 25255773
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 58066379
2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanol
CID 58066373
N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 59495650
ethyl 4-[2,3-difluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoate
CID 66678371
1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
CID 143784157
methyl 4-[5-(5,6-dichloro-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 86645653
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 143783912
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate (CID 67528999) is methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate is CCOc1ccccc1-c1ccc(-c2nc(-c3ccc(C(=O)OC)c(F)c3)no2)cc1COC.
What is the InChIKey of methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
The InChIKey is UFNACCUSUKQMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-4-33-23-8-6-5-7-20(23)19-11-10-17(13-18(19)15-31-2)25-28-24(29-34-25)16-9-12-21(22(27)14-16)26(30)32-3/h5-14H,4,15H2,1-3H3.
What are the key properties of methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate?
methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate has a molecular weight of 462.48 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate is sourced from PubChem (CID 67528999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).