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

C23H24FNO5 — CID 4651284

IUPAC4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FNO5/c1-3-30-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(24)10-6-15)25(13-4-14-29-2)23(28)22(19)27/h5-12,20,26H,3-4,13-14H2,1-2H3
InChIKeyOPWPVOVATYSJQU-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.68
Rot. Bonds8

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

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4651284) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID4651284
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H24FNO5/c1-3-30-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(24)10-6-15)25(13-4-14-29-2)23(28)22(19)27/h5-12,20,26H,3-4,13-14H2,1-2H3
InChIKeyOPWPVOVATYSJQU-UHFFFAOYSA-N
XLogP3.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98323298
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 23848220
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7410756
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 95167356
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108635523
(4Z)-1-butyl-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108635660
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108649539
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169958
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811689
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643120
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5389242
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108643130

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4651284) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OPWPVOVATYSJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-3-30-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(24)10-6-15)25(13-4-14-29-2)23(28)22(19)27/h5-12,20,26H,3-4,13-14H2,1-2H3.
What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 413.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4651284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).