methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate

C23H19FN2O3 — CID 11153513

IUPACmethyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3ccccc3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O3/c1-23(18-6-4-3-5-7-18)26(20-14-12-19(24)13-15-20)21(25-29-23)16-8-10-17(11-9-16)22(27)28-2/h3-15H,1-2H3
InChIKeyAPUPERGTNNOAHR-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.68
Rot. Bonds4

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

methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 11153513) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID11153513
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Namemethyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(C2=NOC(C)(c3ccccc3)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN2O3/c1-23(18-6-4-3-5-7-18)26(20-14-12-19(24)13-15-20)21(25-29-23)16-8-10-17(11-9-16)22(27)28-2/h3-15H,1-2H3
InChIKeyAPUPERGTNNOAHR-UHFFFAOYSA-N
XLogP4.68
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate (CID 11153513) is methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(C)(c3ccccc3)N2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is APUPERGTNNOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3/c1-23(18-6-4-3-5-7-18)26(20-14-12-19(24)13-15-20)21(25-29-23)16-8-10-17(11-9-16)22(27)28-2/h3-15H,1-2H3.
What are the key properties of methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate?
methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 390.41 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-fluorophenyl)-5-methyl-5-phenyl-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 11153513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).