dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate

C21H23NO6 — CID 168568349

IUPACdimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
SMILESCCOc1ccc(OCc2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)cc1
InChIInChI=1S/C21H23NO6/c1-4-27-17-8-10-18(11-9-17)28-14-15-6-5-7-16(12-15)22-19(21(24)26-3)13-20(23)25-2/h5-13,22H,4,14H2,1-3H3/b19-13+
InChIKeyLDBLARUMNGSFKY-CPNJWEJPSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds9

About dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate

dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate (PubChem CID 168568349) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
PubChem CID168568349
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
SMILESCCOc1ccc(OCc2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)cc1
InChIInChI=1S/C21H23NO6/c1-4-27-17-8-10-18(11-9-17)28-14-15-6-5-7-16(12-15)22-19(21(24)26-3)13-20(23)25-2/h5-13,22H,4,14H2,1-3H3/b19-13+
InChIKeyLDBLARUMNGSFKY-CPNJWEJPSA-N
XLogP3.31
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
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

dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
CID 168569715
dimethyl (E)-2-[3-(2-amino-2-oxoethyl)anilino]but-2-enedioate
CID 168570403
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
CID 168568312
dimethyl (E)-2-[3-(3-hydroxy-3-methylbut-1-ynyl)anilino]but-2-enedioate
CID 168570574
dimethyl (E)-2-(3-cyclopentyloxyanilino)but-2-enedioate
CID 168568043
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]but-2-enedioate
CID 168569780
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
3-[(4-ethoxyphenoxy)methyl]benzohydrazide
CID 840785

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate (CID 168568349) is dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate is CCOc1ccc(OCc2cccc(N/C(=C/C(=O)OC)C(=O)OC)c2)cc1.
What is the InChIKey of dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate?
The InChIKey is LDBLARUMNGSFKY-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H23NO6/c1-4-27-17-8-10-18(11-9-17)28-14-15-6-5-7-16(12-15)22-19(21(24)26-3)13-20(23)25-2/h5-13,22H,4,14H2,1-3H3/b19-13+.
What are the key properties of dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate?
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate has a molecular weight of 385.42 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate is sourced from PubChem (CID 168568349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).