diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate

C26H24N2O8 — CID 50886622

IUPACdiethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C26H24N2O8/c1-4-34-25(32)17-10-16(11-18(12-17)26(33)35-5-2)22-7-6-19(36-22)13-20-15(3)21(14-27)24(31)28(8-9-29)23(20)30/h6-7,10-13,29H,4-5,8-9H2,1-3H3/b20-13+
InChIKeyLGLYQMXTUGYMGF-DEDYPNTBSA-N
MW492.48 g/mol
LogP2.88
Rot. Bonds8

About diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate

diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 50886622) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID50886622
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Namediethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C26H24N2O8/c1-4-34-25(32)17-10-16(11-18(12-17)26(33)35-5-2)22-7-6-19(36-22)13-20-15(3)21(14-27)24(31)28(8-9-29)23(20)30/h6-7,10-13,29H,4-5,8-9H2,1-3H3/b20-13+
InChIKeyLGLYQMXTUGYMGF-DEDYPNTBSA-N
XLogP2.88
TPSA147.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
ethyl 4-[5-[(E)-[5-cyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110875
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
ethyl 4-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110593
ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19111157
ethyl 4-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886156

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate (CID 50886622) is diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)cc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1.
What is the InChIKey of diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is LGLYQMXTUGYMGF-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H24N2O8/c1-4-34-25(32)17-10-16(11-18(12-17)26(33)35-5-2)22-7-6-19(36-22)13-20-15(3)21(14-27)24(31)28(8-9-29)23(20)30/h6-7,10-13,29H,4-5,8-9H2,1-3H3/b20-13+.
What are the key properties of diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate?
diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 492.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 50886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).