(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

C28H25NO8 — CID 108666358

IUPAC(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C28H25NO8/c1-33-18-6-4-5-16(13-18)25-24(26(30)20-9-8-19(34-2)15-22(20)35-3)27(31)28(32)29(25)17-7-10-21-23(14-17)37-12-11-36-21/h4-10,13-15,25,30H,11-12H2,1-3H3/b26-24+
InChIKeyUEOBOANTOKSXOU-SHHOIMCASA-N
MW503.51 g/mol
LogP4.11
Rot. Bonds6

About (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666358) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108666358
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Name(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C28H25NO8/c1-33-18-6-4-5-16(13-18)25-24(26(30)20-9-8-19(34-2)15-22(20)35-3)27(31)28(32)29(25)17-7-10-21-23(14-17)37-12-11-36-21/h4-10,13-15,25,30H,11-12H2,1-3H3/b26-24+
InChIKeyUEOBOANTOKSXOU-SHHOIMCASA-N
XLogP4.11
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.11
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

(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705774
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666390
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666374
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687967
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108666877
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577340
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108671215
[3-[(3E)-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688315
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666375
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 108638867
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108699063
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596121

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108666358) is (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(OC)cc3OC)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UEOBOANTOKSXOU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO8/c1-33-18-6-4-5-16(13-18)25-24(26(30)20-9-8-19(34-2)15-22(20)35-3)27(31)28(32)29(25)17-7-10-21-23(14-17)37-12-11-36-21/h4-10,13-15,25,30H,11-12H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).