(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C20H14N2O4 — CID 5346703

IUPAC(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C20H14N2O4/c1-11-16(19(24)22-20(25)17(11)10-21)9-15-6-7-18(26-15)14-5-3-4-13(8-14)12(2)23/h3-9H,1-2H3,(H,22,24,25)/b16-9-
InChIKeyKSAPMQJNASOSGT-SXGWCWSVSA-N
MW346.34 g/mol
LogP3.03
Rot. Bonds3

About (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 5346703) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID5346703
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC(=O)c1cccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C20H14N2O4/c1-11-16(19(24)22-20(25)17(11)10-21)9-15-6-7-18(26-15)14-5-3-4-13(8-14)12(2)23/h3-9H,1-2H3,(H,22,24,25)/b16-9-
InChIKeyKSAPMQJNASOSGT-SXGWCWSVSA-N
XLogP3.03
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.03
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 (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 5346703) is (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC(=O)c1cccc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)c1.
What is the InChIKey of (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is KSAPMQJNASOSGT-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H14N2O4/c1-11-16(19(24)22-20(25)17(11)10-21)9-15-6-7-18(26-15)14-5-3-4-13(8-14)12(2)23/h3-9H,1-2H3,(H,22,24,25)/b16-9-.
What are the key properties of (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 346.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(3-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 5346703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).