(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile

C28H22N2O5 — CID 163564222

IUPAC(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile
SMILESCC1/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)o2)C(=O)N(CCc2ccccc2)C(=O)C1C#N
InChIInChI=1S/C28H22N2O5/c1-17-23(26(31)30(27(32)24(17)15-29)12-11-18-5-3-2-4-6-18)14-21-8-10-25(35-21)19-7-9-22-20(13-19)16-34-28(22)33/h2-10,13-14,17,24H,11-12,16H2,1H3/b23-14+
InChIKeyFTUVTFSEZDFRBV-OEAKJJBVSA-N
MW466.49 g/mol
LogP4.39
Rot. Bonds5

About (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile

(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile (PubChem CID 163564222) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile
PubChem CID163564222
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile
SMILESCC1/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)o2)C(=O)N(CCc2ccccc2)C(=O)C1C#N
InChIInChI=1S/C28H22N2O5/c1-17-23(26(31)30(27(32)24(17)15-29)12-11-18-5-3-2-4-6-18)14-21-8-10-25(35-21)19-7-9-22-20(13-19)16-34-28(22)33/h2-10,13-14,17,24H,11-12,16H2,1H3/b23-14+
InChIKeyFTUVTFSEZDFRBV-OEAKJJBVSA-N
XLogP4.39
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile with MolForge

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Related Compounds

(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
(E)-2-cyano-3-[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]prop-2-enoic acid
CID 50884174
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531
(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 50888802
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111953
(4Z)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-2-(2H-tetrazol-5-yl)pyrazol-3-one
CID 7341819
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
3-methylidene-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1,2-oxazolidin-5-one
CID 3326572
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
(5E)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50886035
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409
N-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]amino]formamide
CID 143034956

Frequently Asked Questions

What is the IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile?
The IUPAC name of (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile (CID 163564222) is (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile.
What is the SMILES notation for (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile?
The canonical SMILES for (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile is CC1/C(=C\c2ccc(-c3ccc4c(c3)COC4=O)o2)C(=O)N(CCc2ccccc2)C(=O)C1C#N.
What is the InChIKey of (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile?
The InChIKey is FTUVTFSEZDFRBV-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-17-23(26(31)30(27(32)24(17)15-29)12-11-18-5-3-2-4-6-18)14-21-8-10-25(35-21)19-7-9-22-20(13-19)16-34-28(22)33/h2-10,13-14,17,24H,11-12,16H2,1H3/b23-14+.
What are the key properties of (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile?
(5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-(2-phenylethyl)piperidine-3-carbonitrile is sourced from PubChem (CID 163564222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).