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

C19H13IN2O3 — CID 50886180

IUPAC(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(I)c(C)c2)o1
InChIInChI=1S/C19H13IN2O3/c1-10-7-12(3-5-16(10)20)17-6-4-13(25-17)8-14-11(2)15(9-21)19(24)22-18(14)23/h3-8H,1-2H3,(H,22,23,24)/b14-8-
InChIKeyYEJKAVUAHOCRKB-ZSOIEALJSA-N
MW444.23 g/mol
LogP3.74
Rot. Bonds2

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

(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50886180) has the molecular formula C19H13IN2O3 and a molecular weight of 444.23 g/mol. Its IUPAC name is (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID50886180
Molecular FormulaC19H13IN2O3
Molecular Weight444.23 g/mol
Exact Mass444.00
IUPAC Name(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(I)c(C)c2)o1
InChIInChI=1S/C19H13IN2O3/c1-10-7-12(3-5-16(10)20)17-6-4-13(25-17)8-14-11(2)15(9-21)19(24)22-18(14)23/h3-8H,1-2H3,(H,22,23,24)/b14-8-
InChIKeyYEJKAVUAHOCRKB-ZSOIEALJSA-N
XLogP3.74
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 50886180) is (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(I)c(C)c2)o1.
What is the InChIKey of (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is YEJKAVUAHOCRKB-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H13IN2O3/c1-10-7-12(3-5-16(10)20)17-6-4-13(25-17)8-14-11(2)15(9-21)19(24)22-18(14)23/h3-8H,1-2H3,(H,22,23,24)/b14-8-.
What are the key properties of (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 444.23 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50886180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).