(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C26H21F2NO4 — CID 108603251

IUPAC(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H21F2NO4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)28)29(26(32)25(22)31)15-16-7-11-18(27)12-8-16/h3-14,23,30H,2,15H2,1H3/b24-22-
InChIKeyUOELGSSLCGJFIV-GYHWCHFESA-N
MW449.45 g/mol
LogP4.99
Rot. Bonds6

About (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108603251) has the molecular formula C26H21F2NO4 and a molecular weight of 449.45 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108603251
Molecular FormulaC26H21F2NO4
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1
InChIInChI=1S/C26H21F2NO4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)28)29(26(32)25(22)31)15-16-7-11-18(27)12-8-16/h3-14,23,30H,2,15H2,1H3/b24-22-
InChIKeyUOELGSSLCGJFIV-GYHWCHFESA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.99
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

(4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603254
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645468
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603248
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3146584
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 1307510
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108603267
(4E,5S)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5456857
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 3389374
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631859
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 41084784
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645470

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108603251) is (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is UOELGSSLCGJFIV-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21F2NO4/c1-2-33-19-13-9-17(10-14-19)24(30)22-23(20-5-3-4-6-21(20)28)29(26(32)25(22)31)15-16-7-11-18(27)12-8-16/h3-14,23,30H,2,15H2,1H3/b24-22-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 449.45 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).