methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate

C22H20N2O6 — CID 143034599

IUPACmethyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C=C(O)/C=C2\C(=O)N(CCO)C(=O)C(C#N)=C2C)c1
InChIInChI=1S/C22H20N2O6/c1-14-18(20(27)24(9-10-25)21(28)19(14)13-23)12-17(26)8-4-6-15-5-3-7-16(11-15)22(29)30-2/h3-8,11-12,25-26H,9-10H2,1-2H3/b6-4+,17-8-,18-12-
InChIKeyQPJVEZYIOIGHMD-DAPCEJIESA-N
MW408.41 g/mol
LogP2.06
Rot. Bonds6

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

methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate (PubChem CID 143034599) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate
PubChem CID143034599
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Namemethyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C=C(O)/C=C2\C(=O)N(CCO)C(=O)C(C#N)=C2C)c1
InChIInChI=1S/C22H20N2O6/c1-14-18(20(27)24(9-10-25)21(28)19(14)13-23)12-17(26)8-4-6-15-5-3-7-16(11-15)22(29)30-2/h3-8,11-12,25-26H,9-10H2,1-2H3/b6-4+,17-8-,18-12-
InChIKeyQPJVEZYIOIGHMD-DAPCEJIESA-N
XLogP2.06
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate?
The IUPAC name of 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) is methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate is COC(=O)c1cccc(/C=C/C=C(O)/C=C2\C(=O)N(CCO)C(=O)C(C#N)=C2C)c1.
What is the InChIKey of methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate?
The InChIKey is QPJVEZYIOIGHMD-DAPCEJIESA-N. The full InChI is InChI=1S/C22H20N2O6/c1-14-18(20(27)24(9-10-25)21(28)19(14)13-23)12-17(26)8-4-6-15-5-3-7-16(11-15)22(29)30-2/h3-8,11-12,25-26H,9-10H2,1-2H3/b6-4+,17-8-,18-12-.
What are the key properties of methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate?
methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate has a molecular weight of 408.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1E,3Z,5Z)-5-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]-4-hydroxypenta-1,3-dienyl]benzoate is sourced from PubChem (CID 143034599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).