(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile

C24H21ClN2O3 — CID 19110350

IUPAC(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-15(2)27-23(28)21(16(3)22(13-26)24(27)29)12-17-6-10-20(11-7-17)30-14-18-4-8-19(25)9-5-18/h4-12,15H,14H2,1-3H3/b21-12+
InChIKeyAZQWYCZFBJXGDY-CIAFOILYSA-N
MW420.90 g/mol
LogP4.92
Rot. Bonds5

About (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (PubChem CID 19110350) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
PubChem CID19110350
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClN2O3/c1-15(2)27-23(28)21(16(3)22(13-26)24(27)29)12-17-6-10-20(11-7-17)30-14-18-4-8-19(25)9-5-18/h4-12,15H,14H2,1-3H3/b21-12+
InChIKeyAZQWYCZFBJXGDY-CIAFOILYSA-N
XLogP4.92
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 19110631
(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110493
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 6374482
(5E)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111847
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-1-butan-2-yl-5-[[3-[3-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110431
(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110503
(5E)-5-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110278
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile
CID 19112661
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111993
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112835

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile (CID 19110350) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C(C)C)C(=O)/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is AZQWYCZFBJXGDY-CIAFOILYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-15(2)27-23(28)21(16(3)22(13-26)24(27)29)12-17-6-10-20(11-7-17)30-14-18-4-8-19(25)9-5-18/h4-12,15H,14H2,1-3H3/b21-12+.
What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile?
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 420.90 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 19110350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).