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

C25H21NO8 — CID 108607319

IUPACmethyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccco2)cc1
InChIInChI=1S/C25H21NO8/c1-31-16-10-11-17(19(13-16)32-2)22(27)20-21(18-5-4-12-34-18)26(24(29)23(20)28)15-8-6-14(7-9-15)25(30)33-3/h4-13,21,27H,1-3H3/b22-20-
InChIKeyUIQLYJVKXYKAPZ-XDOYNYLZSA-N
MW463.44 g/mol
LogP3.71
Rot. Bonds6

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

methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108607319) has the molecular formula C25H21NO8 and a molecular weight of 463.44 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108607319
Molecular FormulaC25H21NO8
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccco2)cc1
InChIInChI=1S/C25H21NO8/c1-31-16-10-11-17(19(13-16)32-2)22(27)20-21(18-5-4-12-34-18)26(24(29)23(20)28)15-8-6-14(7-9-15)25(30)33-3/h4-13,21,27H,1-3H3/b22-20-
InChIKeyUIQLYJVKXYKAPZ-XDOYNYLZSA-N
XLogP3.71
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654181
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108607927
(4Z)-1-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108607039
N-[4-[(3Z)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108607743
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607465
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654176
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607335
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652603
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654258
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108654234
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654356

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108607319) is methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3OC)C2c2ccco2)cc1.
What is the InChIKey of methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UIQLYJVKXYKAPZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H21NO8/c1-31-16-10-11-17(19(13-16)32-2)22(27)20-21(18-5-4-12-34-18)26(24(29)23(20)28)15-8-6-14(7-9-15)25(30)33-3/h4-13,21,27H,1-3H3/b22-20-.
What are the key properties of methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 463.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108607319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).