diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H25NO8 — CID 102154592

IUPACdiethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1/C=C1\OC(=O)C(OC)=C1OC
InChIInChI=1S/C20H25NO8/c1-7-27-18(22)14-10(3)21-11(4)15(19(23)28-8-2)12(14)9-13-16(25-5)17(26-6)20(24)29-13/h9,12,21H,7-8H2,1-6H3/b13-9-
InChIKeySODLFWWOUYJGAU-LCYFTJDESA-N
MW407.42 g/mol
LogP1.83
Rot. Bonds7

About diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 102154592) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID102154592
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Namediethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1/C=C1\OC(=O)C(OC)=C1OC
InChIInChI=1S/C20H25NO8/c1-7-27-18(22)14-10(3)21-11(4)15(19(23)28-8-2)12(14)9-13-16(25-5)17(26-6)20(24)29-13/h9,12,21H,7-8H2,1-6H3/b13-9-
InChIKeySODLFWWOUYJGAU-LCYFTJDESA-N
XLogP1.83
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,6-dimethyl-4-(2-methylpropyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 90371743
5-ethoxycarbonyl-2,6-dimethyl-4-propyl-1,4-dihydropyridine-3-carboxylic acid
CID 23220426
ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
5-O-ethyl 3-O-methyl (4S)-4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 748387
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
ethyl 2-methoxy-6-methyl-4-propyl-1,4-dihydropyrimidine-5-carboxylate
CID 15306519
diethyl 4-(2-methoxy-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51058185
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
ethyl (4R)-6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1016450

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 102154592) is diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1/C=C1\OC(=O)C(OC)=C1OC.
What is the InChIKey of diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SODLFWWOUYJGAU-LCYFTJDESA-N. The full InChI is InChI=1S/C20H25NO8/c1-7-27-18(22)14-10(3)21-11(4)15(19(23)28-8-2)12(14)9-13-16(25-5)17(26-6)20(24)29-13/h9,12,21H,7-8H2,1-6H3/b13-9-.
What are the key properties of diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 407.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[(Z)-(3,4-dimethoxy-5-oxofuran-2-ylidene)methyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 102154592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).