(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

C22H17ClN2O3 — CID 50883828

IUPAC(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)C1=O
InChIInChI=1S/C22H17ClN2O3/c1-4-9-25-21(26)17(14(3)18(12-24)22(25)27)11-16-7-8-20(28-16)15-6-5-13(2)19(23)10-15/h4-8,10-11H,1,9H2,2-3H3/b17-11+
InChIKeyKBGYTRCLABFQSQ-GZTJUZNOSA-N
MW392.84 g/mol
LogP4.69
Rot. Bonds4

About (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 50883828) has the molecular formula C22H17ClN2O3 and a molecular weight of 392.84 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID50883828
Molecular FormulaC22H17ClN2O3
Molecular Weight392.84 g/mol
Exact Mass392.09
IUPAC Name(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)C1=O
InChIInChI=1S/C22H17ClN2O3/c1-4-9-25-21(26)17(14(3)18(12-24)22(25)27)11-16-7-8-20(28-16)15-6-5-13(2)19(23)10-15/h4-8,10-11H,1,9H2,2-3H3/b17-11+
InChIKeyKBGYTRCLABFQSQ-GZTJUZNOSA-N
XLogP4.69
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112088
3-[5-[(5-cyano-4-methyl-2,6-dioxo-1-prop-2-enyl-3-pyridinylidene)methyl]furan-2-yl]benzoic acid
CID 3291567
(5E)-5-[[5-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50884029
2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113769
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887495
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1389304
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (CID 50883828) is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(C)c(Cl)c3)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is KBGYTRCLABFQSQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H17ClN2O3/c1-4-9-25-21(26)17(14(3)18(12-24)22(25)27)11-16-7-8-20(28-16)15-6-5-13(2)19(23)10-15/h4-8,10-11H,1,9H2,2-3H3/b17-11+.
What are the key properties of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 392.84 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 50883828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).