propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C27H23FN2O5 — CID 108672362

IUPACpropan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)ccc1F
InChIInChI=1S/C27H23FN2O5/c1-15(2)35-27(34)17-7-10-19(11-8-17)30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)18-9-12-20(28)16(3)14-18/h4-15,23,31H,1-3H3/b24-22-
InChIKeyWLPVHBZGKQGKIN-GYHWCHFESA-N
MW474.49 g/mol
LogP4.72
Rot. Bonds5

About propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672362) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672362
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Namepropan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)ccc1F
InChIInChI=1S/C27H23FN2O5/c1-15(2)35-27(34)17-7-10-19(11-8-17)30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)18-9-12-20(28)16(3)14-18/h4-15,23,31H,1-3H3/b24-22-
InChIKeyWLPVHBZGKQGKIN-GYHWCHFESA-N
XLogP4.72
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.72
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

methyl 4-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]benzoate
CID 164627838
4-(3-Acetyl-4-hydroxy-5-oxo-2-pyridin-2-yl-2,5-dihydro-pyrrol-1-yl)-benzoic acid ethyl ester
CID 649010
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5389384
(2S,5R)-5-(2-fluorophenyl)-1-(4-(2-methoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257832
methyl 4-(2-(1-(2-morpholino-2-oxoethyl)-1H-indol-3-yl)-2-oxoacetamido)benzoate
CID 4091063
Ethyl 4-({[1-(4-fluorophenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl}amino)benzoate
CID 16022015
N-(3-Aminopropyl)-4-[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]-3-methylbenzamide
CID 130385964
4-[(4-Fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 3496149
1-[2-(Dimethylamino)ethyl]-4-(p-fluorobenzoyl)-3-hydroxy-5-(2-pyridyl)-3-pyrrolin-2-one
CID 3697879
ethyl 4-[4-[2-[6-(2,6-dimethylphenyl)-7-oxo-5H-pyrrolo[3,4-b]pyridin-5-yl]ethyl]piperazin-1-yl]benzoate
CID 134786808
Ethyl 4-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-indol-1-yl]benzoate
CID 506442
(5-Fluoro-2-pyridinyl)-[3-[2-(hydroxymethyl)-4-[2-(methoxymethyl)phenyl]phenyl]pyrrolidin-1-yl]methanone
CID 156814457

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672362) is propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccccn2)ccc1F.
What is the InChIKey of propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is WLPVHBZGKQGKIN-GYHWCHFESA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-15(2)35-27(34)17-7-10-19(11-8-17)30-23(21-6-4-5-13-29-21)22(25(32)26(30)33)24(31)18-9-12-20(28)16(3)14-18/h4-15,23,31H,1-3H3/b24-22-.
What are the key properties of propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 474.49 g/mol, XLogP of 4.72, 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-[(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).