dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate

C17H18N2O4 — CID 168570599

IUPACdimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(C=CC#N)cc1C)C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-11-8-13(6-5-7-18)9-12(2)16(11)19-14(17(21)23-4)10-15(20)22-3/h5-6,8-10,19H,1-4H3/b6-5?,14-10+
InChIKeyIQYASEYNCCZBDW-XYYLACKTSA-N
MW314.34 g/mol
LogP2.48
Rot. Bonds5

About dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate

dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate (PubChem CID 168570599) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
PubChem CID168570599
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namedimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C)cc(C=CC#N)cc1C)C(=O)OC
InChIInChI=1S/C17H18N2O4/c1-11-8-13(6-5-7-18)9-12(2)16(11)19-14(17(21)23-4)10-15(20)22-3/h5-6,8-10,19H,1-4H3/b6-5?,14-10+
InChIKeyIQYASEYNCCZBDW-XYYLACKTSA-N
XLogP2.48
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-[2,6-dichloro-4-(cyanomethyl)anilino]but-2-enedioate
CID 168570043
dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate
CID 168567377
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
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-(4-fluoro-2-methyl-6-nitroanilino)but-2-enedioate
CID 168568242
dimethyl (E)-2-(2,6-dichloro-4-sulfamoylanilino)but-2-enedioate
CID 168566914
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-[(1,3-diethyl-6-methyl-2-oxobenzimidazol-5-yl)amino]but-2-enedioate
CID 168566073

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate (CID 168570599) is dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(C)cc(C=CC#N)cc1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate?
The InChIKey is IQYASEYNCCZBDW-XYYLACKTSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-8-13(6-5-7-18)9-12(2)16(11)19-14(17(21)23-4)10-15(20)22-3/h5-6,8-10,19H,1-4H3/b6-5?,14-10+.
What are the key properties of dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate?
dimethyl (E)-2-[4-(2-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of 2.48, 5 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-cyanoethenyl)-2,6-dimethylanilino]but-2-enedioate is sourced from PubChem (CID 168570599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).