propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C28H26N2O7 — CID 108672335

IUPACpropan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)c1
InChIInChI=1S/C28H26N2O7/c1-16(2)37-28(34)17-8-10-18(11-9-17)30-24(21-7-5-6-14-29-21)23(26(32)27(30)33)25(31)20-15-19(35-3)12-13-22(20)36-4/h5-16,24,31H,1-4H3/b25-23+
InChIKeyAXCQWPIMDLUQPA-WJTDDFOZSA-N
MW502.52 g/mol
LogP4.29
Rot. Bonds7

About propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672335) has the molecular formula C28H26N2O7 and a molecular weight of 502.52 g/mol. Its IUPAC name is propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672335
Molecular FormulaC28H26N2O7
Molecular Weight502.52 g/mol
Exact Mass502.17
IUPAC Namepropan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCOc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)c1
InChIInChI=1S/C28H26N2O7/c1-16(2)37-28(34)17-8-10-18(11-9-17)30-24(21-7-5-6-14-29-21)23(26(32)27(30)33)25(31)20-15-19(35-3)12-13-22(20)36-4/h5-16,24,31H,1-4H3/b25-23+
InChIKeyAXCQWPIMDLUQPA-WJTDDFOZSA-N
XLogP4.29
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626161
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672383
propan-2-yl 3-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672489
4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzonitrile
CID 108626770
propan-2-yl 4-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672349
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625823
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589114
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626432
propan-2-yl 4-[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108673998
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672486
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625205
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672322

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672335) is propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is COc1ccc(OC)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)c1.
What is the InChIKey of propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is AXCQWPIMDLUQPA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H26N2O7/c1-16(2)37-28(34)17-8-10-18(11-9-17)30-24(21-7-5-6-14-29-21)23(26(32)27(30)33)25(31)20-15-19(35-3)12-13-22(20)36-4/h5-16,24,31H,1-4H3/b25-23+.
What are the key properties of propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 502.52 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).