(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C28H18F3NO3 — CID 108677233

IUPAC(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc3ccccc23)ccc1F
InChIInChI=1S/C28H18F3NO3/c1-15-13-17(9-11-21(15)29)26(33)24-25(20-8-4-6-16-5-2-3-7-19(16)20)32(28(35)27(24)34)18-10-12-22(30)23(31)14-18/h2-14,25,33H,1H3/b26-24-
InChIKeyUGFOYYNOPMZKBJ-LCUIJRPUSA-N
MW473.45 g/mol
LogP6.19
Rot. Bonds3

About (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108677233) has the molecular formula C28H18F3NO3 and a molecular weight of 473.45 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108677233
Molecular FormulaC28H18F3NO3
Molecular Weight473.45 g/mol
Exact Mass473.12
IUPAC Name(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc3ccccc23)ccc1F
InChIInChI=1S/C28H18F3NO3/c1-15-13-17(9-11-21(15)29)26(33)24-25(20-8-4-6-16-5-2-3-7-19(16)20)32(28(35)27(24)34)18-10-12-22(30)23(31)14-18/h2-14,25,33H,1H3/b26-24-
InChIKeyUGFOYYNOPMZKBJ-LCUIJRPUSA-N
XLogP6.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(3,4-difluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677236
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677248
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677207
(4E)-1-(3-chlorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602920
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644652
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638625
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677515
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651247
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677431
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604776
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108677233) is (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2cccc3ccccc23)ccc1F.
What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is UGFOYYNOPMZKBJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H18F3NO3/c1-15-13-17(9-11-21(15)29)26(33)24-25(20-8-4-6-16-5-2-3-7-19(16)20)32(28(35)27(24)34)18-10-12-22(30)23(31)14-18/h2-14,25,33H,1H3/b26-24-.
What are the key properties of (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 473.45 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-difluorophenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108677233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).