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

C29H29NO5 — CID 108674431

IUPAC(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(OCC)c2)cc1
InChIInChI=1S/C29H29NO5/c1-5-34-23-14-12-20(13-15-23)26-25(27(31)21-11-10-18(3)19(4)16-21)28(32)29(33)30(26)22-8-7-9-24(17-22)35-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25+
InChIKeyAHRJMMOTUOGOMX-IMVLJIQESA-N
MW471.55 g/mol
LogP5.73
Rot. Bonds7

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

(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108674431) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108674431
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(OCC)c2)cc1
InChIInChI=1S/C29H29NO5/c1-5-34-23-14-12-20(13-15-23)26-25(27(31)21-11-10-18(3)19(4)16-21)28(32)29(33)30(26)22-8-7-9-24(17-22)35-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25+
InChIKeyAHRJMMOTUOGOMX-IMVLJIQESA-N
XLogP5.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.73
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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108715398
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4E)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108717179
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606209
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108594808
(4E)-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679566
(4E)-5-[4-(dimethylamino)phenyl]-1-(3-ethoxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668363

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108674431) is (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(C)c(C)c3)C(=O)C(=O)N2c2cccc(OCC)c2)cc1.
What is the InChIKey of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AHRJMMOTUOGOMX-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO5/c1-5-34-23-14-12-20(13-15-23)26-25(27(31)21-11-10-18(3)19(4)16-21)28(32)29(33)30(26)22-8-7-9-24(17-22)35-6-2/h7-17,26,31H,5-6H2,1-4H3/b27-25+.
What are the key properties of (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 471.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108674431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).