[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C24H25NO8 — CID 108663617

IUPAC[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H25NO8/c1-14(26)33-17-7-5-6-15(12-17)21-20(23(28)24(29)25(21)10-11-30-2)22(27)18-9-8-16(31-3)13-19(18)32-4/h5-9,12-13,21,27H,10-11H2,1-4H3/b22-20-
InChIKeyHODWGTSWWCAVAT-XDOYNYLZSA-N
MW455.46 g/mol
LogP2.70
Rot. Bonds8

About [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108663617) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108663617
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1
InChIInChI=1S/C24H25NO8/c1-14(26)33-17-7-5-6-15(12-17)21-20(23(28)24(29)25(21)10-11-30-2)22(27)18-9-8-16(31-3)13-19(18)32-4/h5-9,12-13,21,27H,10-11H2,1-4H3/b22-20-
InChIKeyHODWGTSWWCAVAT-XDOYNYLZSA-N
XLogP2.70
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.70
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696763
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108613162
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967
[3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxo-1-propylpyrrolidin-2-yl]phenyl] acetate
CID 108663772
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613132
(5R)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 40928279
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613065
[3-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611198
[3-[(3Z)-3-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108663626
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688315
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108596704
(4E,5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 98373963

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108663617) is [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1cccc(OC(C)=O)c1.
What is the InChIKey of [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is HODWGTSWWCAVAT-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H25NO8/c1-14(26)33-17-7-5-6-15(12-17)21-20(23(28)24(29)25(21)10-11-30-2)22(27)18-9-8-16(31-3)13-19(18)32-4/h5-9,12-13,21,27H,10-11H2,1-4H3/b22-20-.
What are the key properties of [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 455.46 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108663617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).