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

C16H19NO6 — CID 168566777

IUPACdimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(CCC(=O)OC)c1)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-14(18)8-7-11-5-4-6-12(9-11)17-13(16(20)23-3)10-15(19)22-2/h4-6,9-10,17H,7-8H2,1-3H3/b13-10+
InChIKeyFKJGQJSCOOJUQF-JLHYYAGUSA-N
MW321.33 g/mol
LogP1.43
Rot. Bonds7

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

dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate (PubChem CID 168566777) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
PubChem CID168566777
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namedimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(CCC(=O)OC)c1)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-21-14(18)8-7-11-5-4-6-12(9-11)17-13(16(20)23-3)10-15(19)22-2/h4-6,9-10,17H,7-8H2,1-3H3/b13-10+
InChIKeyFKJGQJSCOOJUQF-JLHYYAGUSA-N
XLogP1.43
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-(3-thiophen-3-ylanilino)but-2-enedioate
CID 168570222
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(4,6-dimethoxypyrimidin-2-yl)anilino]but-2-enedioate
CID 168570535
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate (CID 168566777) is dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(CCC(=O)OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate?
The InChIKey is FKJGQJSCOOJUQF-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-14(18)8-7-11-5-4-6-12(9-11)17-13(16(20)23-3)10-15(19)22-2/h4-6,9-10,17H,7-8H2,1-3H3/b13-10+.
What are the key properties of dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate?
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate has a molecular weight of 321.33 g/mol, XLogP of 1.43, 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-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate is sourced from PubChem (CID 168566777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).