(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C28H25NO7 — CID 108715746

IUPAC(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C28H25NO7/c1-4-34-22-12-17(7-9-20(22)30)25-24(26(31)18-6-5-15(2)16(3)11-18)27(32)28(33)29(25)19-8-10-21-23(13-19)36-14-35-21/h5-13,25,30-31H,4,14H2,1-3H3/b26-24+
InChIKeyJJALHRDDJGXZCO-SHHOIMCASA-N
MW487.51 g/mol
LogP4.76
Rot. Bonds5

About (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108715746) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108715746
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C28H25NO7/c1-4-34-22-12-17(7-9-20(22)30)25-24(26(31)18-6-5-15(2)16(3)11-18)27(32)28(33)29(25)19-8-10-21-23(13-19)36-14-35-21/h5-13,25,30-31H,4,14H2,1-3H3/b26-24+
InChIKeyJJALHRDDJGXZCO-SHHOIMCASA-N
XLogP4.76
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715739
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108715760
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108715867
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108716094
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598305
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108715759
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398
(4E)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108715805
(4Z)-1-(1,3-benzodioxol-5-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108715724
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108700835
(4E)-1-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674734

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108715746) is (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is JJALHRDDJGXZCO-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25NO7/c1-4-34-22-12-17(7-9-20(22)30)25-24(26(31)18-6-5-15(2)16(3)11-18)27(32)28(33)29(25)19-8-10-21-23(13-19)36-14-35-21/h5-13,25,30-31H,4,14H2,1-3H3/b26-24+.
What are the key properties of (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.51 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,3-benzodioxol-5-yl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).