(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C28H28N2O4 — CID 108690381

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O4/c1-18-9-11-20(12-10-18)26(31)24-25(19-13-15-22(16-14-19)29(2)3)30(28(33)27(24)32)17-21-7-5-6-8-23(21)34-4/h5-16,25,31H,17H2,1-4H3/b26-24-
InChIKeyHPFHISQYQYQCBO-LCUIJRPUSA-N
MW456.54 g/mol
LogP4.69
Rot. Bonds6

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108690381) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
PubChem CID108690381
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C28H28N2O4/c1-18-9-11-20(12-10-18)26(31)24-25(19-13-15-22(16-14-19)29(2)3)30(28(33)27(24)32)17-21-7-5-6-8-23(21)34-4/h5-16,25,31H,17H2,1-4H3/b26-24-
InChIKeyHPFHISQYQYQCBO-LCUIJRPUSA-N
XLogP4.69
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690382
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690392
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690346
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690373
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583888
(4Z)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108715589
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(1H-indol-3-yl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108690342
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597939
(4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6283105
(5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7432694
1-benzyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3378067
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108597937

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108690381) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(\O)c2ccc(C)cc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
The InChIKey is HPFHISQYQYQCBO-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18-9-11-20(12-10-18)26(31)24-25(19-13-15-22(16-14-19)29(2)3)30(28(33)27(24)32)17-21-7-5-6-8-23(21)34-4/h5-16,25,31H,17H2,1-4H3/b26-24-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 456.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108690381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).