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

C23H24FNO4 — CID 108645801

IUPAC(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1F
InChIInChI=1S/C23H24FNO4/c1-3-5-13-25-20(17-11-6-7-12-18(17)24)19(22(27)23(25)28)21(26)15-9-8-10-16(14-15)29-4-2/h6-12,14,20,26H,3-5,13H2,1-2H3/b21-19-
InChIKeyAGNMCHCBZGGRFL-VZCXRCSSSA-N
MW397.45 g/mol
LogP4.45
Rot. Bonds7

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

(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108645801) has the molecular formula C23H24FNO4 and a molecular weight of 397.45 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108645801
Molecular FormulaC23H24FNO4
Molecular Weight397.45 g/mol
Exact Mass397.17
IUPAC Name(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1F
InChIInChI=1S/C23H24FNO4/c1-3-5-13-25-20(17-11-6-7-12-18(17)24)19(22(27)23(25)28)21(26)15-9-8-10-16(14-15)29-4-2/h6-12,14,20,26H,3-5,13H2,1-2H3/b21-19-
InChIKeyAGNMCHCBZGGRFL-VZCXRCSSSA-N
XLogP4.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.45
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

(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631613
(4Z)-1-butyl-5-(4-chlorophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108641459
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-pentylpyrrolidine-2,3-dione
CID 108645958
1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2890559
(4E,5R)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98409919
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 4635884
1-benzyl-5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5208115
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108645132
(5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 1310654

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 108645801) is (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc(OCC)c2)C1c1ccccc1F.
What is the InChIKey of (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is AGNMCHCBZGGRFL-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H24FNO4/c1-3-5-13-25-20(17-11-6-7-12-18(17)24)19(22(27)23(25)28)21(26)15-9-8-10-16(14-15)29-4-2/h6-12,14,20,26H,3-5,13H2,1-2H3/b21-19-.
What are the key properties of (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 397.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108645801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).