(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C27H26N2O4 — CID 108597820

IUPAC(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-4-33-22-12-8-11-19(17-22)25(30)23-24(18-9-6-5-7-10-18)29(27(32)26(23)31)21-15-13-20(14-16-21)28(2)3/h5-17,24,30H,4H2,1-3H3/b25-23+
InChIKeyWYXCXEJHAMVHSX-WJTDDFOZSA-N
MW442.52 g/mol
LogP4.78
Rot. Bonds6

About (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108597820) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108597820
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-4-33-22-12-8-11-19(17-22)25(30)23-24(18-9-6-5-7-10-18)29(27(32)26(23)31)21-15-13-20(14-16-21)28(2)3/h5-17,24,30H,4H2,1-3H3/b25-23+
InChIKeyWYXCXEJHAMVHSX-WJTDDFOZSA-N
XLogP4.78
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668681
(4E)-1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674506
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4E)-1-(4-tert-butylphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598079
(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675560
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597729
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
CID 108706630
(5R)-1-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 7421585
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597733

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108597820) is (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N(C)C)cc3)C2c2ccccc2)c1.
What is the InChIKey of (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is WYXCXEJHAMVHSX-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-4-33-22-12-8-11-19(17-22)25(30)23-24(18-9-6-5-7-10-18)29(27(32)26(23)31)21-15-13-20(14-16-21)28(2)3/h5-17,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 442.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).