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

C23H18N2O5 — CID 50883852

IUPACprop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C23H18N2O5/c1-4-10-29-23(28)16-7-5-6-15(11-16)20-9-8-17(30-20)12-18-14(2)19(13-24)22(27)25(3)21(18)26/h4-9,11-12H,1,10H2,2-3H3/b18-12+
InChIKeyQSIGLFQNJIXROX-LDADJPATSA-N
MW402.41 g/mol
LogP3.51
Rot. Bonds5

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

prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50883852) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID50883852
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Nameprop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C23H18N2O5/c1-4-10-29-23(28)16-7-5-6-15(11-16)20-9-8-17(30-20)12-18-14(2)19(13-24)22(27)25(3)21(18)26/h4-9,11-12H,1,10H2,2-3H3/b18-12+
InChIKeyQSIGLFQNJIXROX-LDADJPATSA-N
XLogP3.51
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate 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-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 19109473
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
propan-2-yl 4-[5-[(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 1007579
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869
(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886447
ethyl 3-[5-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6530114
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
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-(4-bromophenyl)furan-2-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 6375058

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50883852) is prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is C=CCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)o2)c1.
What is the InChIKey of prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is QSIGLFQNJIXROX-LDADJPATSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-4-10-29-23(28)16-7-5-6-15(11-16)20-9-8-17(30-20)12-18-14(2)19(13-24)22(27)25(3)21(18)26/h4-9,11-12H,1,10H2,2-3H3/b18-12+.
What are the key properties of prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 402.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[5-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50883852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).