(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C28H26FNO5 — CID 108666201

IUPAC(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C28H26FNO5/c1-4-13-35-22-10-6-8-20(16-22)30-25(18-7-5-9-21(15-18)34-3)24(27(32)28(30)33)26(31)19-11-12-23(29)17(2)14-19/h5-12,14-16,25,31H,4,13H2,1-3H3/b26-24+
InChIKeyIWXJTOKSCRAKRW-SHHOIMCASA-N
MW475.52 g/mol
LogP5.56
Rot. Bonds7

About (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666201) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108666201
Molecular FormulaC28H26FNO5
Molecular Weight475.52 g/mol
Exact Mass475.18
IUPAC Name(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C28H26FNO5/c1-4-13-35-22-10-6-8-20(16-22)30-25(18-7-5-9-21(15-18)34-3)24(27(32)28(30)33)26(31)19-11-12-23(29)17(2)14-19/h5-12,14-16,25,31H,4,13H2,1-3H3/b26-24+
InChIKeyIWXJTOKSCRAKRW-SHHOIMCASA-N
XLogP5.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.56
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)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666202
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108667154
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688852
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577500
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583716
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698614
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108577761
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688821
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688847
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666194
(4E)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666178
(4E)-5-(4-tert-butylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670710

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108666201) is (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)c(C)c3)C2c2cccc(OC)c2)c1.
What is the InChIKey of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IWXJTOKSCRAKRW-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26FNO5/c1-4-13-35-22-10-6-8-20(16-22)30-25(18-7-5-9-21(15-18)34-3)24(27(32)28(30)33)26(31)19-11-12-23(29)17(2)14-19/h5-12,14-16,25,31H,4,13H2,1-3H3/b26-24+.
What are the key properties of (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).