dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate

C14H17NO6 — CID 168569235

IUPACdimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
SMILESCOCOc1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C14H17NO6/c1-18-9-21-11-6-4-5-10(7-11)15-12(14(17)20-3)8-13(16)19-2/h4-8,15H,9H2,1-3H3/b12-8+
InChIKeyAVXPEMIIAIHFPY-XYOKQWHBSA-N
MW295.29 g/mol
LogP1.31
Rot. Bonds7

About dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate

dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate (PubChem CID 168569235) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
PubChem CID168569235
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namedimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
SMILESCOCOc1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1
InChIInChI=1S/C14H17NO6/c1-18-9-21-11-6-4-5-10(7-11)15-12(14(17)20-3)8-13(16)19-2/h4-8,15H,9H2,1-3H3/b12-8+
InChIKeyAVXPEMIIAIHFPY-XYOKQWHBSA-N
XLogP1.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
CID 168568043
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-(6-methylpyrazin-2-yl)oxyanilino]but-2-enedioate
CID 168569680
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
CID 168570574

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate (CID 168569235) is dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate is COCOc1cccc(N/C(=C/C(=O)OC)C(=O)OC)c1.
What is the InChIKey of dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate?
The InChIKey is AVXPEMIIAIHFPY-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H17NO6/c1-18-9-21-11-6-4-5-10(7-11)15-12(14(17)20-3)8-13(16)19-2/h4-8,15H,9H2,1-3H3/b12-8+.
What are the key properties of dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate has a molecular weight of 295.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate is sourced from PubChem (CID 168569235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).