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

C21H23NO5 — CID 168569715

IUPACdimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(COc2ccc(C)cc2C)c1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-14-8-9-19(15(2)10-14)27-13-16-6-5-7-17(11-16)22-18(21(24)26-4)12-20(23)25-3/h5-12,22H,13H2,1-4H3/b18-12+
InChIKeyDUYVKLGELFYJRF-LDADJPATSA-N
MW369.42 g/mol
LogP3.52
Rot. Bonds7

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

dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate (PubChem CID 168569715) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
PubChem CID168569715
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namedimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc(COc2ccc(C)cc2C)c1)C(=O)OC
InChIInChI=1S/C21H23NO5/c1-14-8-9-19(15(2)10-14)27-13-16-6-5-7-17(11-16)22-18(21(24)26-4)12-20(23)25-3/h5-12,22H,13H2,1-4H3/b18-12+
InChIKeyDUYVKLGELFYJRF-LDADJPATSA-N
XLogP3.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
dimethyl (E)-2-[3-(phenylmethoxycarbonylamino)anilino]but-2-enedioate
CID 168569023
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-[3-(2-methylphenyl)anilino]but-2-enedioate
CID 168569545
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
CID 168569921
[2-(3-ethylanilino)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814066
dimethyl (E)-2-[2-[hydroxy(phenyl)methyl]-4-methylanilino]but-2-enedioate
CID 168569250
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate (CID 168569715) is dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc(COc2ccc(C)cc2C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate?
The InChIKey is DUYVKLGELFYJRF-LDADJPATSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-8-9-19(15(2)10-14)27-13-16-6-5-7-17(11-16)22-18(21(24)26-4)12-20(23)25-3/h5-12,22H,13H2,1-4H3/b18-12+.
What are the key properties of dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate?
dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate has a molecular weight of 369.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[3-[(2,4-dimethylphenoxy)methyl]anilino]but-2-enedioate is sourced from PubChem (CID 168569715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).