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

C20H15BrN2O4 — CID 3390375

IUPAC5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H15BrN2O4/c1-12-16(19(25)23(8-9-24)20(26)17(12)11-22)10-15-6-7-18(27-15)13-2-4-14(21)5-3-13/h2-7,10,24H,8-9H2,1H3
InChIKeyJQVNEWWCLNNRBG-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.29
Rot. Bonds4

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 3390375) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID3390375
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCO)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C20H15BrN2O4/c1-12-16(19(25)23(8-9-24)20(26)17(12)11-22)10-15-6-7-18(27-15)13-2-4-14(21)5-3-13/h2-7,10,24H,8-9H2,1H3
InChIKeyJQVNEWWCLNNRBG-UHFFFAOYSA-N
XLogP3.29
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.29
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-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 3390375) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CCO)C(=O)C1=Cc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is JQVNEWWCLNNRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-12-16(19(25)23(8-9-24)20(26)17(12)11-22)10-15-6-7-18(27-15)13-2-4-14(21)5-3-13/h2-7,10,24H,8-9H2,1H3.
What are the key properties of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 427.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 3390375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).