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

C26H21F2NO4 — CID 108642083

IUPAC(4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21F2NO4/c1-15(2)33-21-12-8-17(9-13-21)24(30)22-23(16-6-10-18(27)11-7-16)29(26(32)25(22)31)20-5-3-4-19(28)14-20/h3-15,23,30H,1-2H3/b24-22+
InChIKeyMXZCVYQXQBUUSZ-ZNTNEXAZSA-N
MW449.45 g/mol
LogP5.38
Rot. Bonds5

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

(4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108642083) has the molecular formula C26H21F2NO4 and a molecular weight of 449.45 g/mol. Its IUPAC name is (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108642083
Molecular FormulaC26H21F2NO4
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name(4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H21F2NO4/c1-15(2)33-21-12-8-17(9-13-21)24(30)22-23(16-6-10-18(27)11-7-16)29(26(32)25(22)31)20-5-3-4-19(28)14-20/h3-15,23,30H,1-2H3/b24-22+
InChIKeyMXZCVYQXQBUUSZ-ZNTNEXAZSA-N
XLogP5.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(3-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578637
(4E)-1-(2,4-difluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601481
(4Z)-1-(4-fluorophenyl)-5-(3-hydroxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108647204
(4E)-1-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575382
(4E)-5-(4-chlorophenyl)-1-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600008
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108670969
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 110277028
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679369
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5451270
methyl 3-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598639
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1119659

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108642083) is (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(F)c3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MXZCVYQXQBUUSZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H21F2NO4/c1-15(2)33-21-12-8-17(9-13-21)24(30)22-23(16-6-10-18(27)11-7-16)29(26(32)25(22)31)20-5-3-4-19(28)14-20/h3-15,23,30H,1-2H3/b24-22+.
What are the key properties of (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-fluorophenyl)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108642083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).