(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile

C27H28N2O3 — CID 19111967

IUPAC(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C27H28N2O3/c1-3-4-8-17-32-23-13-11-22(12-14-23)18-24-20(2)25(19-28)27(31)29(26(24)30)16-15-21-9-6-5-7-10-21/h5-7,9-14,18H,3-4,8,15-17H2,1-2H3/b24-18+
InChIKeyFCGLLVUUBLBHFB-HKOYGPOVSA-N
MW428.53 g/mol
LogP5.09
Rot. Bonds9

About (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile

(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111967) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID19111967
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(/C=C2/C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C27H28N2O3/c1-3-4-8-17-32-23-13-11-22(12-14-23)18-24-20(2)25(19-28)27(31)29(26(24)30)16-15-21-9-6-5-7-10-21/h5-7,9-14,18H,3-4,8,15-17H2,1-2H3/b24-18+
InChIKeyFCGLLVUUBLBHFB-HKOYGPOVSA-N
XLogP5.09
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113112
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
2-[2-[(5E)-3-cyano-4-methyl-2,6-dioxo-5-[(4-propoxyphenyl)methylidene]-1-pyridinyl]ethoxy]ethyl acetate
CID 19113781
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-1-butyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109919
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113096
(5E)-1-butyl-5-[(3-ethoxy-4-heptoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109912
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111995
(5E)-1-hexyl-4-methyl-2,6-dioxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyridine-3-carbonitrile
CID 19110116
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 19111967) is (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile is CCCCCOc1ccc(/C=C2/C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is FCGLLVUUBLBHFB-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-4-8-17-32-23-13-11-22(12-14-23)18-24-20(2)25(19-28)27(31)29(26(24)30)16-15-21-9-6-5-7-10-21/h5-7,9-14,18H,3-4,8,15-17H2,1-2H3/b24-18+.
What are the key properties of (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile?
(5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 428.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-2,6-dioxo-5-[(4-pentoxyphenyl)methylidene]-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).