(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

C21H17ClN2O3 — CID 19109743

IUPAC(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O
InChIInChI=1S/C21H17ClN2O3/c1-3-10-24-20(25)16(13(2)17(12-23)21(24)26)11-14-8-9-19(27-14)15-6-4-5-7-18(15)22/h4-9,11H,3,10H2,1-2H3/b16-11+
InChIKeyBBNDYPACXJODOJ-LFIBNONCSA-N
MW380.83 g/mol
LogP4.60
Rot. Bonds4

About (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (PubChem CID 19109743) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
PubChem CID19109743
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
SMILESCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O
InChIInChI=1S/C21H17ClN2O3/c1-3-10-24-20(25)16(13(2)17(12-23)21(24)26)11-14-8-9-19(27-14)15-6-4-5-7-18(15)22/h4-9,11H,3,10H2,1-2H3/b16-11+
InChIKeyBBNDYPACXJODOJ-LFIBNONCSA-N
XLogP4.60
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.60
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-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113634
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19111432
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113076
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109601
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531
(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50886035
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113222
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
(5E)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50884869

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile (CID 19109743) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is CCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O.
What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
The InChIKey is BBNDYPACXJODOJ-LFIBNONCSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-3-10-24-20(25)16(13(2)17(12-23)21(24)26)11-14-8-9-19(27-14)15-6-4-5-7-18(15)22/h4-9,11H,3,10H2,1-2H3/b16-11+.
What are the key properties of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile?
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile has a molecular weight of 380.83 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile is sourced from PubChem (CID 19109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).