methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C20H20N2O6S — CID 647586

IUPACmethyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1
InChIInChI=1S/C20H20N2O6S/c1-24-15-5-7-16(8-6-15)27-11-18-21-22-20(28-18)29-12-14-10-13(19(23)26-3)4-9-17(14)25-2/h4-10H,11-12H2,1-3H3
InChIKeyBJMYDTBXSOQMQP-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.74
Rot. Bonds9

About methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 647586) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID647586
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1
InChIInChI=1S/C20H20N2O6S/c1-24-15-5-7-16(8-6-15)27-11-18-21-22-20(28-18)29-12-14-10-13(19(23)26-3)4-9-17(14)25-2/h4-10H,11-12H2,1-3H3
InChIKeyBJMYDTBXSOQMQP-UHFFFAOYSA-N
XLogP3.74
TPSA92.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 647586) is methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(OC)c(CSc2nnc(COc3ccc(OC)cc3)o2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BJMYDTBXSOQMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-24-15-5-7-16(8-6-15)27-11-18-21-22-20(28-18)29-12-14-10-13(19(23)26-3)4-9-17(14)25-2/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 416.46 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 647586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).