3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

C23H19ClN2O5 — CID 19113634

IUPAC3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O
InChIInChI=1S/C23H19ClN2O5/c1-14-18(12-16-8-9-21(31-16)17-6-3-4-7-20(17)24)22(28)26(23(29)19(14)13-25)10-5-11-30-15(2)27/h3-4,6-9,12H,5,10-11H2,1-2H3/b18-12+
InChIKeyJBDKNBMAFPUQBH-LDADJPATSA-N
MW438.87 g/mol
LogP4.15
Rot. Bonds6

About 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate

3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (PubChem CID 19113634) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.

Molecular Properties

Compound Name3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
PubChem CID19113634
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
SMILESCC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O
InChIInChI=1S/C23H19ClN2O5/c1-14-18(12-16-8-9-21(31-16)17-6-3-4-7-20(17)24)22(28)26(23(29)19(14)13-25)10-5-11-30-15(2)27/h3-4,6-9,12H,5,10-11H2,1-2H3/b18-12+
InChIKeyJBDKNBMAFPUQBH-LDADJPATSA-N
XLogP4.15
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 19109743
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113211
2-[2-[(5E)-3-cyano-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
CID 19113769
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 19111432
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113076
(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50886035
ethyl 4-[5-[(E)-[5-cyano-1-(3-ethoxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19111157
3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
(5E)-1-[(2-chlorophenyl)methyl]-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113361
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1-[(4-fluorophenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113222
2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50884029

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The IUPAC name of 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate (CID 19113634) is 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate.
What is the SMILES notation for 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The canonical SMILES for 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is CC(=O)OCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccccc3Cl)o2)C1=O.
What is the InChIKey of 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
The InChIKey is JBDKNBMAFPUQBH-LDADJPATSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c1-14-18(12-16-8-9-21(31-16)17-6-3-4-7-20(17)24)22(28)26(23(29)19(14)13-25)10-5-11-30-15(2)27/h3-4,6-9,12H,5,10-11H2,1-2H3/b18-12+.
What are the key properties of 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate?
3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate has a molecular weight of 438.87 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate is sourced from PubChem (CID 19113634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).