5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C26H24FNO6 — CID 3861306

IUPAC5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1OC
InChIInChI=1S/C26H24FNO6/c1-4-33-20-10-9-16(13-21(20)32-3)23-22(24(29)17-8-7-15(2)19(27)12-17)25(30)26(31)28(23)14-18-6-5-11-34-18/h5-13,23,29H,4,14H2,1-3H3
InChIKeyUMYBKAULRXGFIJ-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.76
Rot. Bonds7

About 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3861306) has the molecular formula C26H24FNO6 and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
PubChem CID3861306
Molecular FormulaC26H24FNO6
Molecular Weight465.48 g/mol
Exact Mass465.16
IUPAC Name5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1OC
InChIInChI=1S/C26H24FNO6/c1-4-33-20-10-9-16(13-21(20)32-3)23-22(24(29)17-8-7-15(2)19(27)12-17)25(30)26(31)28(23)14-18-6-5-11-34-18/h5-13,23,29H,4,14H2,1-3H3
InChIKeyUMYBKAULRXGFIJ-UHFFFAOYSA-N
XLogP4.76
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 45125268
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4633515
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27302656
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41102914
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 74635125
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40612924
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 74635127
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639909
5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5187906
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4524091

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 3861306) is 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1OC.
What is the InChIKey of 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is UMYBKAULRXGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO6/c1-4-33-20-10-9-16(13-21(20)32-3)23-22(24(29)17-8-7-15(2)19(27)12-17)25(30)26(31)28(23)14-18-6-5-11-34-18/h5-13,23,29H,4,14H2,1-3H3.
What are the key properties of 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?
5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 465.48 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3861306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).