ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

C26H26N2O6 — CID 19111157

IUPACethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O
InChIInChI=1S/C26H26N2O6/c1-4-32-14-6-13-28-24(29)21(17(3)22(16-27)25(28)30)15-20-11-12-23(34-20)18-7-9-19(10-8-18)26(31)33-5-2/h7-12,15H,4-6,13-14H2,1-3H3/b21-15+
InChIKeyFJNPGGCAWOOCNX-RCCKNPSSSA-N
MW462.50 g/mol
LogP4.14
Rot. Bonds9

About ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (PubChem CID 19111157) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
PubChem CID19111157
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Nameethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O
InChIInChI=1S/C26H26N2O6/c1-4-32-14-6-13-28-24(29)21(17(3)22(16-27)25(28)30)15-20-11-12-23(34-20)18-7-9-19(10-8-18)26(31)33-5-2/h7-12,15H,4-6,13-14H2,1-3H3/b21-15+
InChIKeyFJNPGGCAWOOCNX-RCCKNPSSSA-N
XLogP4.14
TPSA109.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[(E)-[5-cyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110875
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-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
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
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
propan-2-yl 4-[5-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 1007579
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886447

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (CID 19111157) is ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O.
What is the InChIKey of ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is FJNPGGCAWOOCNX-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-4-32-14-6-13-28-24(29)21(17(3)22(16-27)25(28)30)15-20-11-12-23(34-20)18-7-9-19(10-8-18)26(31)33-5-2/h7-12,15H,4-6,13-14H2,1-3H3/b21-15+.
What are the key properties of ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 462.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 19111157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).