(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C27H17F2NO3 — CID 108644648

IUPAC(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2ccccc2F)/C1=C(\O)c1cccc2ccccc12
InChIInChI=1S/C27H17F2NO3/c28-17-12-14-18(15-13-17)30-24(21-9-3-4-11-22(21)29)23(26(32)27(30)33)25(31)20-10-5-7-16-6-1-2-8-19(16)20/h1-15,24,31H/b25-23+
InChIKeyYCICVGSHUKCDFY-WJTDDFOZSA-N
MW441.43 g/mol
LogP5.74
Rot. Bonds3

About (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108644648) has the molecular formula C27H17F2NO3 and a molecular weight of 441.43 g/mol. Its IUPAC name is (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108644648
Molecular FormulaC27H17F2NO3
Molecular Weight441.43 g/mol
Exact Mass441.12
IUPAC Name(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)cc2)C(c2ccccc2F)/C1=C(\O)c1cccc2ccccc12
InChIInChI=1S/C27H17F2NO3/c28-17-12-14-18(15-13-17)30-24(21-9-3-4-11-22(21)29)23(26(32)27(30)33)25(31)20-10-5-7-16-6-1-2-8-19(16)20/h1-15,24,31H/b25-23+
InChIKeyYCICVGSHUKCDFY-WJTDDFOZSA-N
XLogP5.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.74
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

(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644906
(4E)-1-(4-chlorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677403
(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701998
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108644524
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644662
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644654
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108644652
4-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651156
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632358
(4E)-5-(2-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645460
1-(4-bromophenyl)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4890900

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108644648) is (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)cc2)C(c2ccccc2F)/C1=C(\O)c1cccc2ccccc12.
What is the InChIKey of (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YCICVGSHUKCDFY-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H17F2NO3/c28-17-12-14-18(15-13-17)30-24(21-9-3-4-11-22(21)29)23(26(32)27(30)33)25(31)20-10-5-7-16-6-1-2-8-19(16)20/h1-15,24,31H/b25-23+.
What are the key properties of (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 441.43 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(2-fluorophenyl)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108644648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).