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

C27H20Cl2N2O4 — CID 19113076

IUPAC(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1
InChIInChI=1S/C27H20Cl2N2O4/c1-16-21(14-19-10-11-24(35-19)20-4-3-5-23(28)25(20)29)26(32)31(27(33)22(16)15-30)13-12-17-6-8-18(34-2)9-7-17/h3-11,14H,12-13H2,1-2H3/b21-14+
InChIKeyNKJBIIGXTGCBKQ-KGENOOAVSA-N
MW507.37 g/mol
LogP6.10
Rot. Bonds6

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

(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113076) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19113076
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Name(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1
InChIInChI=1S/C27H20Cl2N2O4/c1-16-21(14-19-10-11-24(35-19)20-4-3-5-23(28)25(20)29)26(32)31(27(33)22(16)15-30)13-12-17-6-8-18(34-2)9-7-17/h3-11,14H,12-13H2,1-2H3/b21-14+
InChIKeyNKJBIIGXTGCBKQ-KGENOOAVSA-N
XLogP6.10
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.10
H-Bond Donors ≤ 50
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 (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113076) is (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(-c4cccc(Cl)c4Cl)o3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is NKJBIIGXTGCBKQ-KGENOOAVSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-16-21(14-19-10-11-24(35-19)20-4-3-5-23(28)25(20)29)26(32)31(27(33)22(16)15-30)13-12-17-6-8-18(34-2)9-7-17/h3-11,14H,12-13H2,1-2H3/b21-14+.
What are the key properties of (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 507.37 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).