(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H26N2O5 — CID 19111545

IUPAC(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C25H26N2O5/c1-4-5-6-11-32-22-10-9-18(14-23(22)30-3)13-20-17(2)21(15-26)25(29)27(24(20)28)16-19-8-7-12-31-19/h7-10,12-14H,4-6,11,16H2,1-3H3/b20-13+
InChIKeyKZLXRKGWQCUCPK-DEDYPNTBSA-N
MW434.49 g/mol
LogP4.65
Rot. Bonds9

About (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111545) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19111545
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C25H26N2O5/c1-4-5-6-11-32-22-10-9-18(14-23(22)30-3)13-20-17(2)21(15-26)25(29)27(24(20)28)16-19-8-7-12-31-19/h7-10,12-14H,4-6,11,16H2,1-3H3/b20-13+
InChIKeyKZLXRKGWQCUCPK-DEDYPNTBSA-N
XLogP4.65
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111555
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111557
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892
3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113648
(5E)-1-butyl-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109912
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109632
2-[2-[(5E)-3-cyano-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113806
(5E)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110223
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110615
(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109623

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111545) is (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCOc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KZLXRKGWQCUCPK-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-4-5-6-11-32-22-10-9-18(14-23(22)30-3)13-20-17(2)21(15-26)25(29)27(24(20)28)16-19-8-7-12-31-19/h7-10,12-14H,4-6,11,16H2,1-3H3/b20-13+.
What are the key properties of (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 434.49 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).