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

C28H27NO5 — CID 108579147

IUPAC(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H27NO5/c1-5-34-21-14-11-19(12-15-21)26(30)24-25(22-8-6-7-9-23(22)33-4)29(28(32)27(24)31)20-13-10-17(2)18(3)16-20/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyDQHSSUDZGAJDRV-SHHOIMCASA-N
MW457.53 g/mol
LogP5.34
Rot. Bonds6

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

(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108579147) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108579147
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccccc2OC)cc1
InChIInChI=1S/C28H27NO5/c1-5-34-21-14-11-19(12-15-21)26(30)24-25(22-8-6-7-9-23(22)33-4)29(28(32)27(24)31)20-13-10-17(2)18(3)16-20/h6-16,25,30H,5H2,1-4H3/b26-24+
InChIKeyDQHSSUDZGAJDRV-SHHOIMCASA-N
XLogP5.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579125
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579100
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40619913
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579106
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606209
(4E)-1-(3,4-dimethylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579098
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606676
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629490
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578634
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4E)-1-(3,5-dimethylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578766

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108579147) is (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)c(C)c3)C2c2ccccc2OC)cc1.
What is the InChIKey of (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is DQHSSUDZGAJDRV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO5/c1-5-34-21-14-11-19(12-15-21)26(30)24-25(22-8-6-7-9-23(22)33-4)29(28(32)27(24)31)20-13-10-17(2)18(3)16-20/h6-16,25,30H,5H2,1-4H3/b26-24+.
What are the key properties of (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108579147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).