dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate

C17H22FNO5 — CID 168567999

IUPACdimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(C)(C)C)c(F)c1)C(=O)OC
InChIInChI=1S/C17H22FNO5/c1-17(2,3)10-24-14-7-6-11(8-12(14)18)19-13(16(21)23-5)9-15(20)22-4/h6-9,19H,10H2,1-5H3/b13-9+
InChIKeyIBLXMEXOFPITAG-UKTHLTGXSA-N
MW339.36 g/mol
LogP2.89
Rot. Bonds6

About dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate

dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate (PubChem CID 168567999) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
PubChem CID168567999
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Namedimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OCC(C)(C)C)c(F)c1)C(=O)OC
InChIInChI=1S/C17H22FNO5/c1-17(2,3)10-24-14-7-6-11(8-12(14)18)19-13(16(21)23-5)9-15(20)22-4/h6-9,19H,10H2,1-5H3/b13-9+
InChIKeyIBLXMEXOFPITAG-UKTHLTGXSA-N
XLogP2.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
CID 169358959
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-ethynyl-3-fluoroanilino)but-2-enedioate
CID 168570256
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-[3-bromo-4-(2,4-difluorophenoxy)anilino]but-2-enedioate
CID 168567355
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate (CID 168567999) is dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OCC(C)(C)C)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate?
The InChIKey is IBLXMEXOFPITAG-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-17(2,3)10-24-14-7-6-11(8-12(14)18)19-13(16(21)23-5)9-15(20)22-4/h6-9,19H,10H2,1-5H3/b13-9+.
What are the key properties of dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate?
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate has a molecular weight of 339.36 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate is sourced from PubChem (CID 168567999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).