[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C18H16N2O6 — CID 7914483

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(OC)c1
InChIInChI=1S/C18H16N2O6/c1-23-13-5-6-15(16(9-13)24-2)20-17(21)11-26-18(22)12(10-19)8-14-4-3-7-25-14/h3-9H,11H2,1-2H3,(H,20,21)/b12-8+
InChIKeyLNDDMKVIGXVXIR-XYOKQWHBSA-N
MW356.33 g/mol
LogP2.39
Rot. Bonds7

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7914483) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7914483
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESCOc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(OC)c1
InChIInChI=1S/C18H16N2O6/c1-23-13-5-6-15(16(9-13)24-2)20-17(21)11-26-18(22)12(10-19)8-14-4-3-7-25-14/h3-9H,11H2,1-2H3,(H,20,21)/b12-8+
InChIKeyLNDDMKVIGXVXIR-XYOKQWHBSA-N
XLogP2.39
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914692
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914514
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560226
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914705
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
(Z)-2-cyano-N-(2,4-dimethoxyphenyl)sulfonyl-3-(furan-2-yl)prop-2-enamide
CID 94191079
N-(2,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2921877
(E)-N-[(2,4-dimethoxyphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 885243
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914466
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7914483) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is COc1ccc(NC(=O)COC(=O)/C(C#N)=C/c2ccco2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LNDDMKVIGXVXIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-23-13-5-6-15(16(9-13)24-2)20-17(21)11-26-18(22)12(10-19)8-14-4-3-7-25-14/h3-9H,11H2,1-2H3,(H,20,21)/b12-8+.
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 356.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7914483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).