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

C22H18N2O6 — CID 50883817

IUPACmethyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C22H18N2O6/c1-13-17(20(26)24(8-9-25)21(27)18(13)12-23)11-16-6-7-19(30-16)14-4-3-5-15(10-14)22(28)29-2/h3-7,10-11,25H,8-9H2,1-2H3/b17-11+
InChIKeyADOFZHKWTWWNCD-GZTJUZNOSA-N
MW406.39 g/mol
LogP2.32
Rot. Bonds5

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

methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (PubChem CID 50883817) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
PubChem CID50883817
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Namemethyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C22H18N2O6/c1-13-17(20(26)24(8-9-25)21(27)18(13)12-23)11-16-6-7-19(30-16)14-4-3-5-15(10-14)22(28)29-2/h3-7,10-11,25H,8-9H2,1-2H3/b17-11+
InChIKeyADOFZHKWTWWNCD-GZTJUZNOSA-N
XLogP2.32
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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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
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
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50883852
(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
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-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126396802
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate
CID 143034599

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (CID 50883817) is methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is ADOFZHKWTWWNCD-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-13-17(20(26)24(8-9-25)21(27)18(13)12-23)11-16-6-7-19(30-16)14-4-3-5-15(10-14)22(28)29-2/h3-7,10-11,25H,8-9H2,1-2H3/b17-11+.
What are the key properties of methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 406.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).