diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate

C24H27F2NO8S — CID 14697184

IUPACdiethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1OCC(C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C24H27F2NO8S/c1-5-32-23(28)18(24(29)33-6-2)13-27-20-12-11-19(25)21(26)22(20)34-14-16(4)35-36(30,31)17-9-7-15(3)8-10-17/h7-13,16,27H,5-6,14H2,1-4H3
InChIKeyCYGKYOCVMAGLSH-UHFFFAOYSA-N
MW527.54 g/mol
LogP3.87
Rot. Bonds12

About diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate

diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate (PubChem CID 14697184) has the molecular formula C24H27F2NO8S and a molecular weight of 527.54 g/mol. Its IUPAC name is diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate
PubChem CID14697184
Molecular FormulaC24H27F2NO8S
Molecular Weight527.54 g/mol
Exact Mass527.14
IUPAC Namediethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(F)c(F)c1OCC(C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C24H27F2NO8S/c1-5-32-23(28)18(24(29)33-6-2)13-27-20-12-11-19(25)21(26)22(20)34-14-16(4)35-36(30,31)17-9-7-15(3)8-10-17/h7-13,16,27H,5-6,14H2,1-4H3
InChIKeyCYGKYOCVMAGLSH-UHFFFAOYSA-N
XLogP3.87
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3,4-difluoro-2-hydroxyanilino)methylidene]propanedioate
CID 5338334
[(2R)-1-(6-acetamido-2,3-difluorophenoxy)propan-2-yl] methanesulfonate
CID 139822412
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[(5-acetamido-2-fluoroanilino)methylidene]propanedioate
CID 70418167
diethyl 2-[[(4-fluoro-3-pyridinyl)amino]methylidene]propanedioate
CID 67541474
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
propyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 138738498
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate (CID 14697184) is diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(F)c(F)c1OCC(C)OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate?
The InChIKey is CYGKYOCVMAGLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO8S/c1-5-32-23(28)18(24(29)33-6-2)13-27-20-12-11-19(25)21(26)22(20)34-14-16(4)35-36(30,31)17-9-7-15(3)8-10-17/h7-13,16,27H,5-6,14H2,1-4H3.
What are the key properties of diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate?
diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate has a molecular weight of 527.54 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3,4-difluoro-2-[2-(4-methylphenyl)sulfonyloxypropoxy]anilino]methylidene]propanedioate is sourced from PubChem (CID 14697184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).