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

C21H17FN2O4 — CID 5224060

IUPAC5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)C1=Cc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3
InChIKeyHHCOXNSLRGBHMJ-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.06
Rot. Bonds5

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

5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 5224060) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID5224060
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCO)C(=O)C1=Cc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3
InChIKeyHHCOXNSLRGBHMJ-UHFFFAOYSA-N
XLogP3.06
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 5224060) is 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCCO)C(=O)C1=Cc1ccc(-c2ccccc2F)o1.
What is the InChIKey of 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HHCOXNSLRGBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-13-16(20(26)24(9-4-10-25)21(27)17(13)12-23)11-14-7-8-19(28-14)15-5-2-3-6-18(15)22/h2-3,5-8,11,25H,4,9-10H2,1H3.
What are the key properties of 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 380.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-1-(3-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 5224060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).