3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

C25H30N2O6 — CID 19113648

IUPAC3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C25H30N2O6/c1-5-6-7-12-33-22-10-9-19(15-23(22)31-4)14-20-17(2)21(16-26)25(30)27(24(20)29)11-8-13-32-18(3)28/h9-10,14-15H,5-8,11-13H2,1-4H3/b20-14+
InChIKeyKKKUGHIZQIGOGD-XSFVSMFZSA-N
MW454.52 g/mol
LogP3.81
Rot. Bonds11

About 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (PubChem CID 19113648) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

Molecular Properties

Compound Name3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
PubChem CID19113648
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C25H30N2O6/c1-5-6-7-12-33-22-10-9-19(15-23(22)31-4)14-20-17(2)21(16-26)25(30)27(24(20)29)11-8-13-32-18(3)28/h9-10,14-15H,5-8,11-13H2,1-4H3/b20-14+
InChIKeyKKKUGHIZQIGOGD-XSFVSMFZSA-N
XLogP3.81
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate with MolForge

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Related Compounds

3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
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-[(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
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113511
(5E)-5-[(3-ethoxy-4-pentoxyphenyl)methylidene]-1-(3-methoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111039
(5E)-1-butyl-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109912
(5E)-1-(furan-2-ylmethyl)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111545
(5E)-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109632
(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-(3-methylbutoxy)phenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110202
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111340

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The IUPAC name of 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (CID 19113648) is 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.
What is the SMILES notation for 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The canonical SMILES for 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is CCCCCOc1ccc(/C=C2/C(=O)N(CCCOC(C)=O)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The InChIKey is KKKUGHIZQIGOGD-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-5-6-7-12-33-22-10-9-19(15-23(22)31-4)14-20-17(2)21(16-26)25(30)27(24(20)29)11-8-13-32-18(3)28/h9-10,14-15H,5-8,11-13H2,1-4H3/b20-14+.
What are the key properties of 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate has a molecular weight of 454.52 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-3-cyano-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is sourced from PubChem (CID 19113648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).