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

C28H27NO4 — CID 108596293

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccccc2C)c1
InChIInChI=1S/C28H27NO4/c1-5-33-22-11-8-10-20(16-22)25-24(26(30)21-14-13-17(2)19(4)15-21)27(31)28(32)29(25)23-12-7-6-9-18(23)3/h6-16,25,30H,5H2,1-4H3/b26-24-
InChIKeySXXANMXQZCNUKV-LCUIJRPUSA-N
MW441.53 g/mol
LogP5.64
Rot. Bonds5

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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108596293) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108596293
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccccc2C)c1
InChIInChI=1S/C28H27NO4/c1-5-33-22-11-8-10-20(16-22)25-24(26(30)21-14-13-17(2)19(4)15-21)27(31)28(32)29(25)23-12-7-6-9-18(23)3/h6-16,25,30H,5H2,1-4H3/b26-24-
InChIKeySXXANMXQZCNUKV-LCUIJRPUSA-N
XLogP5.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712171
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596305
(4Z)-5-(3-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596306
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630410
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596160
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674431
(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712015
(4Z)-1-(2,5-dimethylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577599
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108596290
(4Z)-1-cyclopentyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636903
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-pentylpyrrolidine-2,3-dione
CID 108636816
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108596293) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2ccccc2C)c1.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SXXANMXQZCNUKV-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27NO4/c1-5-33-22-11-8-10-20(16-22)25-24(26(30)21-14-13-17(2)19(4)15-21)27(31)28(32)29(25)23-12-7-6-9-18(23)3/h6-16,25,30H,5H2,1-4H3/b26-24-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).