diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate

C19H18F2O5S — CID 2311100

IUPACdiethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(=O)OCC
InChIInChI=1S/C19H18F2O5S/c1-3-24-17(22)15(18(23)25-4-2)11-13-7-10-16(26-13)12-5-8-14(9-6-12)27-19(20)21/h5-11,19H,3-4H2,1-2H3
InChIKeyDPFRWAYXSGNTJY-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.77
Rot. Bonds8

About diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate

diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate (PubChem CID 2311100) has the molecular formula C19H18F2O5S and a molecular weight of 396.41 g/mol. Its IUPAC name is diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
PubChem CID2311100
Molecular FormulaC19H18F2O5S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Namediethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(=O)OCC
InChIInChI=1S/C19H18F2O5S/c1-3-24-17(22)15(18(23)25-4-2)11-13-7-10-16(26-13)12-5-8-14(9-6-12)27-19(20)21/h5-11,19H,3-4H2,1-2H3
InChIKeyDPFRWAYXSGNTJY-UHFFFAOYSA-N
XLogP4.77
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate (CID 2311100) is diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1ccc(-c2ccc(SC(F)F)cc2)o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate?
The InChIKey is DPFRWAYXSGNTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O5S/c1-3-24-17(22)15(18(23)25-4-2)11-13-7-10-16(26-13)12-5-8-14(9-6-12)27-19(20)21/h5-11,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate?
diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate has a molecular weight of 396.41 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate is sourced from PubChem (CID 2311100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).