5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C21H16Cl2N2O4 — CID 3677630

IUPAC5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C21H16Cl2N2O4/c1-11(26)10-25-20(27)15(12(2)16(9-24)21(25)28)8-13-6-7-18(29-13)14-4-3-5-17(22)19(14)23/h3-8,11,26H,10H2,1-2H3
InChIKeyYROGJBZNMBUCPM-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.23
Rot. Bonds4

About 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3677630) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3677630
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C21H16Cl2N2O4/c1-11(26)10-25-20(27)15(12(2)16(9-24)21(25)28)8-13-6-7-18(29-13)14-4-3-5-17(22)19(14)23/h3-8,11,26H,10H2,1-2H3
InChIKeyYROGJBZNMBUCPM-UHFFFAOYSA-N
XLogP4.23
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
(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-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50887478
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298
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]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19111432
(5E)-4-methyl-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885360
(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50886035
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3677630) is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)O)C(=O)C1=Cc1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YROGJBZNMBUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-11(26)10-25-20(27)15(12(2)16(9-24)21(25)28)8-13-6-7-18(29-13)14-4-3-5-17(22)19(14)23/h3-8,11,26H,10H2,1-2H3.
What are the key properties of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 431.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3677630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).