methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C26H20N2O8 — CID 108666629

IUPACmethyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C26H20N2O8/c1-35-20-8-4-5-16(14-20)22-21(23(29)15-9-11-18(12-10-15)28(33)34)24(30)25(31)27(22)19-7-3-6-17(13-19)26(32)36-2/h3-14,22,29H,1-2H3/b23-21+
InChIKeyVVOGDABZOGIDDH-XTQSDGFTSA-N
MW488.45 g/mol
LogP4.02
Rot. Bonds6

About methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108666629) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108666629
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Namemethyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cccc(OC)c2)c1
InChIInChI=1S/C26H20N2O8/c1-35-20-8-4-5-16(14-20)22-21(23(29)15-9-11-18(12-10-15)28(33)34)24(30)25(31)27(22)19-7-3-6-17(13-19)26(32)36-2/h3-14,22,29H,1-2H3/b23-21+
InChIKeyVVOGDABZOGIDDH-XTQSDGFTSA-N
XLogP4.02
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.02
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698638
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
(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
[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687455
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577264
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677139
methyl 3-[(3Z)-3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666651
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
methyl 3-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666622
(4E,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108666629) is methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2cccc(OC)c2)c1.
What is the InChIKey of methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VVOGDABZOGIDDH-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20N2O8/c1-35-20-8-4-5-16(14-20)22-21(23(29)15-9-11-18(12-10-15)28(33)34)24(30)25(31)27(22)19-7-3-6-17(13-19)26(32)36-2/h3-14,22,29H,1-2H3/b23-21+.
What are the key properties of methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 488.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).