methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate

C23H16FNO6 — CID 108607335

IUPACmethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccco2)cc1
InChIInChI=1S/C23H16FNO6/c1-30-23(29)14-6-10-16(11-7-14)25-19(17-3-2-12-31-17)18(21(27)22(25)28)20(26)13-4-8-15(24)9-5-13/h2-12,19,26H,1H3/b20-18-
InChIKeyAIQKOFWHNISMGF-ZZEZOPTASA-N
MW421.38 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108607335) has the molecular formula C23H16FNO6 and a molecular weight of 421.38 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108607335
Molecular FormulaC23H16FNO6
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccco2)cc1
InChIInChI=1S/C23H16FNO6/c1-30-23(29)14-6-10-16(11-7-14)25-19(17-3-2-12-31-17)18(21(27)22(25)28)20(26)13-4-8-15(24)9-5-13/h2-12,19,26H,1H3/b20-18-
InChIKeyAIQKOFWHNISMGF-ZZEZOPTASA-N
XLogP3.83
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.83
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

(4Z)-1-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653588
(4Z)-1-(4-tert-butylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606900
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
(4Z)-1-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108606813
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653240
methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607321
(4Z)-1-(3,4-dimethylphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654284
methyl 4-[(3Z)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607310
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108653609
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607319
(4Z)-1-(4-fluorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653614
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607871

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108607335) is methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(F)cc3)C2c2ccco2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AIQKOFWHNISMGF-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H16FNO6/c1-30-23(29)14-6-10-16(11-7-14)25-19(17-3-2-12-31-17)18(21(27)22(25)28)20(26)13-4-8-15(24)9-5-13/h2-12,19,26H,1H3/b20-18-.
What are the key properties of methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 421.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108607335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).