2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone

C18H12Cl2F2N2O4S — CID 34883050

IUPAC2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H12Cl2F2N2O4S/c19-11-3-6-15(13(20)7-11)26-8-16-23-24-18(28-16)29-9-14(25)10-1-4-12(5-2-10)27-17(21)22/h1-7,17H,8-9H2
InChIKeyIIZSOKCQNFFUNR-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.53
Rot. Bonds9

About 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone

2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone (PubChem CID 34883050) has the molecular formula C18H12Cl2F2N2O4S and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
PubChem CID34883050
Molecular FormulaC18H12Cl2F2N2O4S
Molecular Weight461.27 g/mol
Exact Mass459.99
IUPAC Name2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H12Cl2F2N2O4S/c19-11-3-6-15(13(20)7-11)26-8-16-23-24-18(28-16)29-9-14(25)10-1-4-12(5-2-10)27-17(21)22/h1-7,17H,8-9H2
InChIKeyIIZSOKCQNFFUNR-UHFFFAOYSA-N
XLogP5.53
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone (CID 34883050) is 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
The InChIKey is IIZSOKCQNFFUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2N2O4S/c19-11-3-6-15(13(20)7-11)26-8-16-23-24-18(28-16)29-9-14(25)10-1-4-12(5-2-10)27-17(21)22/h1-7,17H,8-9H2.
What are the key properties of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone?
2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone has a molecular weight of 461.27 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[4-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 34883050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).