(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C28H27FN2O4 — CID 108590432

IUPAC(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1OC(C)C
InChIInChI=1S/C28H27FN2O4/c1-17(2)35-23-12-9-20(16-18(23)3)26(32)24-25(22-6-4-5-14-30-22)31(28(34)27(24)33)15-13-19-7-10-21(29)11-8-19/h4-12,14,16-17,25,32H,13,15H2,1-3H3/b26-24-
InChIKeyZEMVENFWYKRYSQ-LCUIJRPUSA-N
MW474.53 g/mol
LogP4.98
Rot. Bonds7

About (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590432) has the molecular formula C28H27FN2O4 and a molecular weight of 474.53 g/mol. Its IUPAC name is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108590432
Molecular FormulaC28H27FN2O4
Molecular Weight474.53 g/mol
Exact Mass474.20
IUPAC Name(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1OC(C)C
InChIInChI=1S/C28H27FN2O4/c1-17(2)35-23-12-9-20(16-18(23)3)26(32)24-25(22-6-4-5-14-30-22)31(28(34)27(24)33)15-13-19-7-10-21(29)11-8-19/h4-12,14,16-17,25,32H,13,15H2,1-3H3/b26-24-
InChIKeyZEMVENFWYKRYSQ-LCUIJRPUSA-N
XLogP4.98
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590372
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628224
(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108689920
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626907
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628335
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590378
(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-pentyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628071
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590388
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108695007
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609790

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590432) is (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccccn2)ccc1OC(C)C.
What is the InChIKey of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZEMVENFWYKRYSQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27FN2O4/c1-17(2)35-23-12-9-20(16-18(23)3)26(32)24-25(22-6-4-5-14-30-22)31(28(34)27(24)33)15-13-19-7-10-21(29)11-8-19/h4-12,14,16-17,25,32H,13,15H2,1-3H3/b26-24-.
What are the key properties of (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 474.53 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).