methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

C25H20FNO6 — CID 41102914

IUPACmethyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H20FNO6/c1-14-5-6-17(12-19(14)26)22(28)20-21(15-7-9-16(10-8-15)25(31)32-2)27(24(30)23(20)29)13-18-4-3-11-33-18/h3-12,21,28H,13H2,1-2H3/t21-/m0/s1
InChIKeyUGUOEZGTBZMHSB-NRFANRHFSA-N
MW449.43 g/mol
LogP4.14
Rot. Bonds5

About methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 41102914) has the molecular formula C25H20FNO6 and a molecular weight of 449.43 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID41102914
Molecular FormulaC25H20FNO6
Molecular Weight449.43 g/mol
Exact Mass449.13
IUPAC Namemethyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1
InChIInChI=1S/C25H20FNO6/c1-14-5-6-17(12-19(14)26)22(28)20-21(15-7-9-16(10-8-15)25(31)32-2)27(24(30)23(20)29)13-18-4-3-11-33-18/h3-12,21,28H,13H2,1-2H3/t21-/m0/s1
InChIKeyUGUOEZGTBZMHSB-NRFANRHFSA-N
XLogP4.14
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.14
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

(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40612924
methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3287623
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27302457
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 41085291
methyl 4-[(2R)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 27305863
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 27302656
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4524091
(5R)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7164360
(5S)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7120086
5-(4-ethoxy-3-methoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3861306
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639892
(4Z)-5-(4-ethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108649368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate (CID 41102914) is methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)cc1.
What is the InChIKey of methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is UGUOEZGTBZMHSB-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20FNO6/c1-14-5-6-17(12-19(14)26)22(28)20-21(15-7-9-16(10-8-15)25(31)32-2)27(24(30)23(20)29)13-18-4-3-11-33-18/h3-12,21,28H,13H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 449.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 41102914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).