[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate

C18H15FN2O4 — CID 9198579

IUPAC[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(F)c3)o2)cc1
InChIInChI=1S/C18H15FN2O4/c1-11(24-18(22)13-4-3-5-14(19)10-13)16-20-21-17(25-16)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyZIGCCDDOHFMDGS-NSHDSACASA-N
MW342.33 g/mol
LogP3.80
Rot. Bonds5

About [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate (PubChem CID 9198579) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
PubChem CID9198579
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
SMILESCOc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(F)c3)o2)cc1
InChIInChI=1S/C18H15FN2O4/c1-11(24-18(22)13-4-3-5-14(19)10-13)16-20-21-17(25-16)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3/t11-/m0/s1
InChIKeyZIGCCDDOHFMDGS-NSHDSACASA-N
XLogP3.80
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
CID 9342995
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1,3-benzothiazole-6-carboxylate
CID 18201347
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 24626536

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate?
The IUPAC name of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate (CID 9198579) is [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate?
The canonical SMILES for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate is COc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(F)c3)o2)cc1.
What is the InChIKey of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate?
The InChIKey is ZIGCCDDOHFMDGS-NSHDSACASA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-11(24-18(22)13-4-3-5-14(19)10-13)16-20-21-17(25-16)12-6-8-15(23-2)9-7-12/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate?
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate has a molecular weight of 342.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).