dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate

C19H18FNO7S — CID 168569936

IUPACdimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)cc1)C(=O)OC
InChIInChI=1S/C19H18FNO7S/c1-26-18(22)11-16(19(23)27-2)21-12-4-6-13(7-5-12)28-17-9-8-14(10-15(17)20)29(3,24)25/h4-11,21H,1-3H3/b16-11+
InChIKeyGJPRRCNVESFEJZ-LFIBNONCSA-N
MW423.42 g/mol
LogP2.66
Rot. Bonds7

About dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate

dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate (PubChem CID 168569936) has the molecular formula C19H18FNO7S and a molecular weight of 423.42 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
PubChem CID168569936
Molecular FormulaC19H18FNO7S
Molecular Weight423.42 g/mol
Exact Mass423.08
IUPAC Namedimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)cc1)C(=O)OC
InChIInChI=1S/C19H18FNO7S/c1-26-18(22)11-16(19(23)27-2)21-12-4-6-13(7-5-12)28-17-9-8-14(10-15(17)20)29(3,24)25/h4-11,21H,1-3H3/b16-11+
InChIKeyGJPRRCNVESFEJZ-LFIBNONCSA-N
XLogP2.66
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
2-[[4-(2-fluoro-4-methylsulfonylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339030
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate (CID 168569936) is dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate?
The InChIKey is GJPRRCNVESFEJZ-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18FNO7S/c1-26-18(22)11-16(19(23)27-2)21-12-4-6-13(7-5-12)28-17-9-8-14(10-15(17)20)29(3,24)25/h4-11,21H,1-3H3/b16-11+.
What are the key properties of dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate has a molecular weight of 423.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2-fluoro-4-methylsulfonylphenoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168569936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).