diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate

C17H19F4NO6S — CID 139802170

IUPACdiethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1OC(F)F)SCOC
InChIInChI=1S/C17H19F4NO6S/c1-4-26-15(23)11(16(24)27-5-2)14(29-8-25-3)22-10-7-6-9(18)12(19)13(10)28-17(20)21/h6-7,17,22H,4-5,8H2,1-3H3
InChIKeyNKTLRJWTSAGBCN-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.65
Rot. Bonds11

About diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate

diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate (PubChem CID 139802170) has the molecular formula C17H19F4NO6S and a molecular weight of 441.40 g/mol. Its IUPAC name is diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate
PubChem CID139802170
Molecular FormulaC17H19F4NO6S
Molecular Weight441.40 g/mol
Exact Mass441.09
IUPAC Namediethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1OC(F)F)SCOC
InChIInChI=1S/C17H19F4NO6S/c1-4-26-15(23)11(16(24)27-5-2)14(29-8-25-3)22-10-7-6-9(18)12(19)13(10)28-17(20)21/h6-7,17,22H,4-5,8H2,1-3H3
InChIKeyNKTLRJWTSAGBCN-UHFFFAOYSA-N
XLogP3.65
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate (CID 139802170) is diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(Nc1ccc(F)c(F)c1OC(F)F)SCOC.
What is the InChIKey of diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate?
The InChIKey is NKTLRJWTSAGBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO6S/c1-4-26-15(23)11(16(24)27-5-2)14(29-8-25-3)22-10-7-6-9(18)12(19)13(10)28-17(20)21/h6-7,17,22H,4-5,8H2,1-3H3.
What are the key properties of diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate?
diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate has a molecular weight of 441.40 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(difluoromethoxy)-3,4-difluoroanilino]-(methoxymethylsulfanyl)methylidene]propanedioate is sourced from PubChem (CID 139802170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).