(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C27H25NO6 — CID 108583602

IUPAC(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H25NO6/c1-16-7-5-8-17(13-16)24-23(25(29)21-15-20(33-3)11-12-22(21)34-4)26(30)27(31)28(24)18-9-6-10-19(14-18)32-2/h5-15,24,29H,1-4H3/b25-23+
InChIKeyXNYUEPIVMPUNTL-WJTDDFOZSA-N
MW459.50 g/mol
LogP4.65
Rot. Bonds6

About (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108583602) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108583602
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2cccc(C)c2)c1
InChIInChI=1S/C27H25NO6/c1-16-7-5-8-17(13-16)24-23(25(29)21-15-20(33-3)11-12-22(21)34-4)26(30)27(31)28(24)18-9-6-10-19(14-18)32-2/h5-15,24,29H,1-4H3/b25-23+
InChIKeyXNYUEPIVMPUNTL-WJTDDFOZSA-N
XLogP4.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.65
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

(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583689
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108669988
(4E)-1-(3,5-dichlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108682402
ethyl 3-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108670249
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713128
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618547
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108577280
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108670422
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583699
[4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687471
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670683

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108583602) is (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3OC)C2c2cccc(C)c2)c1.
What is the InChIKey of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is XNYUEPIVMPUNTL-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO6/c1-16-7-5-8-17(13-16)24-23(25(29)21-15-20(33-3)11-12-22(21)34-4)26(30)27(31)28(24)18-9-6-10-19(14-18)32-2/h5-15,24,29H,1-4H3/b25-23+.
What are the key properties of (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108583602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).