dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline

C44H53N3O11 — CID 161453143

IUPACdimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline
SMILESCOC(=O)/C=C(/Nc1ccc(C)c(C)c1C)C(=O)OC.COC(=O)C#CC(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(C)c(C)c2[nH]1.Cc1ccc(N)c(C)c1C
InChIInChI=1S/C15H19NO4.C14H15NO3.C9H13N.C6H6O4/c1-9-6-7-12(11(3)10(9)2)16-13(15(18)20-5)8-14(17)19-4;1-7-5-10-12(16)6-11(14(17)18-4)15-13(10)9(3)8(7)2;1-6-4-5-9(10)8(3)7(6)2;1-9-5(7)3-4-6(8)10-2/h6-8,16H,1-5H3;5-6H,1-4H3,(H,15,16);4-5H,10H2,1-3H3;1-2H3/b13-8+;;;
InChIKeyWAUJAQPJVYUEMR-YKWNPSABSA-N
MW799.92 g/mol
LogP6.02
Rot. Bonds5

About dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline

dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline (PubChem CID 161453143) has the molecular formula C44H53N3O11 and a molecular weight of 799.92 g/mol. Its IUPAC name is dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline.

Molecular Properties

Compound Namedimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline
PubChem CID161453143
Molecular FormulaC44H53N3O11
Molecular Weight799.92 g/mol
Exact Mass799.37
IUPAC Namedimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline
SMILESCOC(=O)/C=C(/Nc1ccc(C)c(C)c1C)C(=O)OC.COC(=O)C#CC(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(C)c(C)c2[nH]1.Cc1ccc(N)c(C)c1C
InChIInChI=1S/C15H19NO4.C14H15NO3.C9H13N.C6H6O4/c1-9-6-7-12(11(3)10(9)2)16-13(15(18)20-5)8-14(17)19-4;1-7-5-10-12(16)6-11(14(17)18-4)15-13(10)9(3)8(7)2;1-6-4-5-9(10)8(3)7(6)2;1-9-5(7)3-4-6(8)10-2/h6-8,16H,1-5H3;5-6H,1-4H3,(H,15,16);4-5H,10H2,1-3H3;1-2H3/b13-8+;;;
InChIKeyWAUJAQPJVYUEMR-YKWNPSABSA-N
XLogP6.02
TPSA202.41 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline with MolForge

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Related Compounds

CID 158675663
CID 158675663
potassium;dimethyl (E)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]anilino]but-2-enedioate;hydride;methyl 8-methyl-7-[(2-methylpropan-2-yl)oxy]-4-oxo-1H-quinoline-2-carboxylate;potassiopotassium
CID 159457510
dimethyl (E)-2-(2-methylsulfanylanilino)but-2-enedioate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
CID 160972163
CID 159052163
CID 159052163
methyl 5-methoxy-8-methyl-4-oxo-1H-quinoline-2-carboxylate
CID 114252907
dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
CID 168568951
dimethyl (E)-2-[(6,7-dimethyl-3H-benzimidazol-5-yl)amino]but-2-enedioate
CID 168566380
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
2-(2-iminoacetyl)-6,7,8-trimethyl-1H-quinolin-4-one
CID 143018685
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
CID 168566438

Frequently Asked Questions

What is the IUPAC name of dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline?
The IUPAC name of dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline (CID 161453143) is dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline.
What is the SMILES notation for dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline?
The canonical SMILES for dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline is COC(=O)/C=C(/Nc1ccc(C)c(C)c1C)C(=O)OC.COC(=O)C#CC(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(C)c(C)c2[nH]1.Cc1ccc(N)c(C)c1C.
What is the InChIKey of dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline?
The InChIKey is WAUJAQPJVYUEMR-YKWNPSABSA-N. The full InChI is InChI=1S/C15H19NO4.C14H15NO3.C9H13N.C6H6O4/c1-9-6-7-12(11(3)10(9)2)16-13(15(18)20-5)8-14(17)19-4;1-7-5-10-12(16)6-11(14(17)18-4)15-13(10)9(3)8(7)2;1-6-4-5-9(10)8(3)7(6)2;1-9-5(7)3-4-6(8)10-2/h6-8,16H,1-5H3;5-6H,1-4H3,(H,15,16);4-5H,10H2,1-3H3;1-2H3/b13-8+;;;.
What are the key properties of dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline?
dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline has a molecular weight of 799.92 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl but-2-ynedioate;dimethyl (E)-2-(2,3,4-trimethylanilino)but-2-enedioate;methyl 6,7,8-trimethyl-4-oxo-1H-quinoline-2-carboxylate;2,3,4-trimethylaniline is sourced from PubChem (CID 161453143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).