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

C26H21BrN2O5 — CID 108674094

IUPACpropan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccncc2)c1
InChIInChI=1S/C26H21BrN2O5/c1-15(2)34-26(33)18-4-3-5-20(14-18)29-22(16-10-12-28-13-11-16)21(24(31)25(29)32)23(30)17-6-8-19(27)9-7-17/h3-15,22,30H,1-2H3/b23-21+
InChIKeyKWVKOOOKRKHTLL-XTQSDGFTSA-N
MW521.37 g/mol
LogP5.04
Rot. Bonds5

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

propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (PubChem CID 108674094) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
PubChem CID108674094
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Namepropan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccncc2)c1
InChIInChI=1S/C26H21BrN2O5/c1-15(2)34-26(33)18-4-3-5-20(14-18)29-22(16-10-12-28-13-11-16)21(24(31)25(29)32)23(30)17-6-8-19(27)9-7-17/h3-15,22,30H,1-2H3/b23-21+
InChIKeyKWVKOOOKRKHTLL-XTQSDGFTSA-N
XLogP5.04
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.04
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 3-[(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674087
propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678104
propan-2-yl 4-[(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678011
propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674064
propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674033
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678103
methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683468
propan-2-yl 3-[(3E)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713974
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
methyl 3-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598639
propan-2-yl 3-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673255

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (CID 108674094) is propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccncc2)c1.
What is the InChIKey of propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?
The InChIKey is KWVKOOOKRKHTLL-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-15(2)34-26(33)18-4-3-5-20(14-18)29-22(16-10-12-28-13-11-16)21(24(31)25(29)32)23(30)17-6-8-19(27)9-7-17/h3-15,22,30H,1-2H3/b23-21+.
What are the key properties of propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?
propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate has a molecular weight of 521.37 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108674094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).