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

C29H29NO7 — CID 108683098

IUPAC(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO7/c1-6-17-7-9-18(10-8-17)26-25(27(31)21-16-20(34-2)12-14-22(21)35-3)28(32)29(33)30(26)19-11-13-23(36-4)24(15-19)37-5/h7-16,26,31H,6H2,1-5H3/b27-25+
InChIKeyTXOGCUVWIGGUBW-IMVLJIQESA-N
MW503.55 g/mol
LogP4.91
Rot. Bonds8

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

(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108683098) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
PubChem CID108683098
Molecular FormulaC29H29NO7
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO7/c1-6-17-7-9-18(10-8-17)26-25(27(31)21-16-20(34-2)12-14-22(21)35-3)28(32)29(33)30(26)19-11-13-23(36-4)24(15-19)37-5/h7-16,26,31H,6H2,1-5H3/b27-25+
InChIKeyTXOGCUVWIGGUBW-IMVLJIQESA-N
XLogP4.91
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
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-(4-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683272
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683104
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575717
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578942
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683123
(4E)-1-(3,4-dimethoxyphenyl)-5-(4-ethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108683102
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682913
(4E)-1-(3,5-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682846
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665573
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683711
(4Z)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622387

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108683098) is (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(\O)c3cc(OC)ccc3OC)C(=O)C(=O)N2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
The InChIKey is TXOGCUVWIGGUBW-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO7/c1-6-17-7-9-18(10-8-17)26-25(27(31)21-16-20(34-2)12-14-22(21)35-3)28(32)29(33)30(26)19-11-13-23(36-4)24(15-19)37-5/h7-16,26,31H,6H2,1-5H3/b27-25+.
What are the key properties of (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108683098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).