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

C21H16N2O5 — CID 1272541

IUPACethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)cc1
InChIInChI=1S/C21H16N2O5/c1-3-27-21(26)14-6-4-13(5-7-14)18-9-8-15(28-18)10-16-12(2)17(11-22)20(25)23-19(16)24/h4-10H,3H2,1-2H3,(H,23,24,25)/b16-10-
InChIKeyDHHMNTHOFOOTMV-YBEGLDIGSA-N
MW376.37 g/mol
LogP3.00
Rot. Bonds4

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

ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 1272541) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID1272541
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Nameethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)cc1
InChIInChI=1S/C21H16N2O5/c1-3-27-21(26)14-6-4-13(5-7-14)18-9-8-15(28-18)10-16-12(2)17(11-22)20(25)23-19(16)24/h4-10H,3H2,1-2H3,(H,23,24,25)/b16-10-
InChIKeyDHHMNTHOFOOTMV-YBEGLDIGSA-N
XLogP3.00
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 1272541) is ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is DHHMNTHOFOOTMV-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-3-27-21(26)14-6-4-13(5-7-14)18-9-8-15(28-18)10-16-12(2)17(11-22)20(25)23-19(16)24/h4-10H,3H2,1-2H3,(H,23,24,25)/b16-10-.
What are the key properties of ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 376.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1272541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).