(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C28H25ClFNO6 — CID 108715874

IUPAC(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(O)c(OCC)c2)cc1C
InChIInChI=1S/C28H25ClFNO6/c1-4-36-22-11-7-17(12-15(22)3)26(33)24-25(16-6-10-21(32)23(13-16)37-5-2)31(28(35)27(24)34)18-8-9-20(30)19(29)14-18/h6-14,25,32-33H,4-5H2,1-3H3/b26-24+
InChIKeyDJJUNPCNEBMINA-SHHOIMCASA-N
MW525.96 g/mol
LogP5.92
Rot. Bonds7

About (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108715874) has the molecular formula C28H25ClFNO6 and a molecular weight of 525.96 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108715874
Molecular FormulaC28H25ClFNO6
Molecular Weight525.96 g/mol
Exact Mass525.14
IUPAC Name(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(O)c(OCC)c2)cc1C
InChIInChI=1S/C28H25ClFNO6/c1-4-36-22-11-7-17(12-15(22)3)26(33)24-25(16-6-10-21(32)23(13-16)37-5-2)31(28(35)27(24)34)18-8-9-20(30)19(29)14-18/h6-14,25,32-33H,4-5H2,1-3H3/b26-24+
InChIKeyDJJUNPCNEBMINA-SHHOIMCASA-N
XLogP5.92
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108716287
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716288
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715839
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715867
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715836
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108715823
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598395
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108678753
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108676646
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716138
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669168

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108715874) is (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(Cl)c3)C2c2ccc(O)c(OCC)c2)cc1C.
What is the InChIKey of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is DJJUNPCNEBMINA-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25ClFNO6/c1-4-36-22-11-7-17(12-15(22)3)26(33)24-25(16-6-10-21(32)23(13-16)37-5-2)31(28(35)27(24)34)18-8-9-20(30)19(29)14-18/h6-14,25,32-33H,4-5H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 525.96 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).