1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate

C15H19NO6 — CID 134869272

IUPAC1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
SMILESCCOC(=O)/C(=C\C(=O)OC)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO6/c1-5-22-15(18)11(9-14(17)21-4)16-10-6-7-12(19-2)13(8-10)20-3/h6-9,16H,5H2,1-4H3/b11-9+
InChIKeyDRIHEYIKXGPJGV-PKNBQFBNSA-N
MW309.32 g/mol
LogP1.74
Rot. Bonds7

About 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate

1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate (PubChem CID 134869272) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
PubChem CID134869272
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
SMILESCCOC(=O)/C(=C\C(=O)OC)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19NO6/c1-5-22-15(18)11(9-14(17)21-4)16-10-6-7-12(19-2)13(8-10)20-3/h6-9,16H,5H2,1-4H3/b11-9+
InChIKeyDRIHEYIKXGPJGV-PKNBQFBNSA-N
XLogP1.74
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
(3,4-dimethoxyphenyl)urea
CID 21197430
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
dimethyl (E)-2-(3-ethoxy-4-nitroanilino)but-2-enedioate
CID 168567466
diethyl (E)-2-(3,5-dibromoanilino)but-2-enedioate
CID 50852714

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate (CID 134869272) is 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate is CCOC(=O)/C(=C\C(=O)OC)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate?
The InChIKey is DRIHEYIKXGPJGV-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19NO6/c1-5-22-15(18)11(9-14(17)21-4)16-10-6-7-12(19-2)13(8-10)20-3/h6-9,16H,5H2,1-4H3/b11-9+.
What are the key properties of 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate?
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate has a molecular weight of 309.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate is sourced from PubChem (CID 134869272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).