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

C26H22FNO5 — CID 98336095

IUPAC(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyWBLHVGDVQJVGJI-AYWGPLOBSA-N
MW447.46 g/mol
LogP4.86
Rot. Bonds6

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

(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98336095) has the molecular formula C26H22FNO5 and a molecular weight of 447.46 g/mol. Its IUPAC name is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98336095
Molecular FormulaC26H22FNO5
Molecular Weight447.46 g/mol
Exact Mass447.15
IUPAC Name(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22FNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m0/s1
InChIKeyWBLHVGDVQJVGJI-AYWGPLOBSA-N
XLogP4.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(5R)-1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1356409
5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 3779345
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
(4E)-1-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665343
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108600787
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6751994
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1372137
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665517
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 98336095) is (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WBLHVGDVQJVGJI-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H22FNO5/c1-3-33-21-12-6-17(7-13-21)24(29)22-23(16-4-8-18(27)9-5-16)28(26(31)25(22)30)19-10-14-20(32-2)15-11-19/h4-15,23,29H,3H2,1-2H3/b24-22+/t23-/m0/s1.
What are the key properties of (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98336095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).