(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C29H29NO6 — CID 108604971

IUPAC(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-13-23(24(16-22)36-6-2)27(32)25-26(19-8-7-9-21(31)15-19)30(29(34)28(25)33)20-11-10-17(3)18(4)14-20/h7-16,26,31-32H,5-6H2,1-4H3/b27-25-
InChIKeyXLLOGLLMHKRUPV-RFBIWTDZSA-N
MW487.55 g/mol
LogP5.43
Rot. Bonds7

About (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108604971) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108604971
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(O)c2)c(OCC)c1
InChIInChI=1S/C29H29NO6/c1-5-35-22-12-13-23(24(16-22)36-6-2)27(32)25-26(19-8-7-9-21(31)15-19)30(29(34)28(25)33)20-11-10-17(3)18(4)14-20/h7-16,26,31-32H,5-6H2,1-4H3/b27-25-
InChIKeyXLLOGLLMHKRUPV-RFBIWTDZSA-N
XLogP5.43
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
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

(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108647267
(4Z)-1-(4-chlorophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605058
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108681370
ethyl 3-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682066
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604961
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625911
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583699
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582295
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108675651
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711890
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596121
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584048

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108604971) is (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2cccc(O)c2)c(OCC)c1.
What is the InChIKey of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XLLOGLLMHKRUPV-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29NO6/c1-5-35-22-12-13-23(24(16-22)36-6-2)27(32)25-26(19-8-7-9-21(31)15-19)30(29(34)28(25)33)20-11-10-17(3)18(4)14-20/h7-16,26,31-32H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).