propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C26H22N2O5 — CID 108678011

IUPACpropan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5/c1-16(2)33-26(32)19-8-10-20(11-9-19)28-22(17-6-4-3-5-7-17)21(24(30)25(28)31)23(29)18-12-14-27-15-13-18/h3-16,22,29H,1-2H3/b23-21+
InChIKeyJUUMKLRBBQHFGP-XTQSDGFTSA-N
MW442.47 g/mol
LogP4.27
Rot. Bonds5

About propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678011) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID108678011
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namepropan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O5/c1-16(2)33-26(32)19-8-10-20(11-9-19)28-22(17-6-4-3-5-7-17)21(24(30)25(28)31)23(29)18-12-14-27-15-13-18/h3-16,22,29H,1-2H3/b23-21+
InChIKeyJUUMKLRBBQHFGP-XTQSDGFTSA-N
XLogP4.27
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propan-2-yl 4-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673110
propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674033
propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674094
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108673979
propan-2-yl 4-[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673151
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674037
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 4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674039
2-methylpropyl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108724508
propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678104
propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713865
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678013

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678011) is propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccncc3)C2c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is JUUMKLRBBQHFGP-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16(2)33-26(32)19-8-10-20(11-9-19)28-22(17-6-4-3-5-7-17)21(24(30)25(28)31)23(29)18-12-14-27-15-13-18/h3-16,22,29H,1-2H3/b23-21+.
What are the key properties of propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).