dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate

C14H16FNO4 — CID 168569489

IUPACdimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)cc1C)C(=O)OC
InChIInChI=1S/C14H16FNO4/c1-8-5-10(15)6-9(2)13(8)16-11(14(18)20-4)7-12(17)19-3/h5-7,16H,1-4H3/b11-7+
InChIKeyYYUPJVPFPXVWIW-YRNVUSSQSA-N
MW281.28 g/mol
LogP2.08
Rot. Bonds4

About dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate

dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate (PubChem CID 168569489) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
PubChem CID168569489
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namedimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(F)cc1C)C(=O)OC
InChIInChI=1S/C14H16FNO4/c1-8-5-10(15)6-9(2)13(8)16-11(14(18)20-4)7-12(17)19-3/h5-7,16H,1-4H3/b11-7+
InChIKeyYYUPJVPFPXVWIW-YRNVUSSQSA-N
XLogP2.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
CID 168570599
2-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
CID 168566974
dimethyl (E)-2-(3-fluoro-5-iodoanilino)but-2-enedioate
CID 168566265
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(4,6-dibromo-2,3-dimethylanilino)but-2-enedioate
CID 168566168
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
dimethyl (E)-2-(5-fluoro-2-methyl-3-nitroanilino)but-2-enedioate
CID 168567542

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate (CID 168569489) is dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(C)cc(F)cc1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate?
The InChIKey is YYUPJVPFPXVWIW-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-8-5-10(15)6-9(2)13(8)16-11(14(18)20-4)7-12(17)19-3/h5-7,16H,1-4H3/b11-7+.
What are the key properties of dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate?
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate has a molecular weight of 281.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate is sourced from PubChem (CID 168569489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).