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

C19H17FN2O5S — CID 1134751

IUPACmethyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C19H17FN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3
InChIKeyVOJBNELSYZKBFR-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.88
Rot. Bonds8

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

methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (PubChem CID 1134751) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
PubChem CID1134751
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Namemethyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(F)cc3)o2)c1
InChIInChI=1S/C19H17FN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3
InChIKeyVOJBNELSYZKBFR-UHFFFAOYSA-N
XLogP3.88
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate (CID 1134751) is methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(F)cc3)o2)c1.
What is the InChIKey of methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
The InChIKey is VOJBNELSYZKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-24-16-8-3-12(18(23)25-2)9-13(16)11-28-19-22-21-17(27-19)10-26-15-6-4-14(20)5-7-15/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate?
methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate has a molecular weight of 404.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-4-methoxybenzoate is sourced from PubChem (CID 1134751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).