dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate

C16H19NO7 — CID 168569667

IUPACdimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CC(=O)OC)cccc1OC)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-21-12-7-5-6-10(8-13(18)22-2)15(12)17-11(16(20)24-4)9-14(19)23-3/h5-7,9,17H,8H2,1-4H3/b11-9+
InChIKeyFATXQWRMMXAJRI-PKNBQFBNSA-N
MW337.33 g/mol
LogP1.05
Rot. Bonds7

About dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate

dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate (PubChem CID 168569667) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
PubChem CID168569667
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(CC(=O)OC)cccc1OC)C(=O)OC
InChIInChI=1S/C16H19NO7/c1-21-12-7-5-6-10(8-13(18)22-2)15(12)17-11(16(20)24-4)9-14(19)23-3/h5-7,9,17H,8H2,1-4H3/b11-9+
InChIKeyFATXQWRMMXAJRI-PKNBQFBNSA-N
XLogP1.05
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-bromo-2-(hydroxymethyl)-6-methoxyanilino]but-2-enedioate
CID 168569669
dimethyl (E)-2-[2-(hydroxymethyl)-6-nitroanilino]but-2-enedioate
CID 168569922
dimethyl (E)-2-(2,6-diethyl-4-methylanilino)but-2-enedioate
CID 168569068
dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate
CID 58078424
2-methoxy-6-(2-methoxy-2-oxoethyl)benzoic acid
CID 11064066
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
methyl 2-[2-(2,3-dihydroxypropylamino)-3-methoxyphenyl]acetate
CID 168596645
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
dimethyl (E)-2-[3-(3-methoxy-3-oxopropyl)anilino]but-2-enedioate
CID 168566777
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate (CID 168569667) is dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate is COC(=O)/C=C(/Nc1c(CC(=O)OC)cccc1OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate?
The InChIKey is FATXQWRMMXAJRI-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H19NO7/c1-21-12-7-5-6-10(8-13(18)22-2)15(12)17-11(16(20)24-4)9-14(19)23-3/h5-7,9,17H,8H2,1-4H3/b11-9+.
What are the key properties of dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate?
dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate has a molecular weight of 337.33 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate is sourced from PubChem (CID 168569667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).