(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

C29H28N2O3 — CID 108684509

IUPAC(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H28N2O3/c1-19-9-11-21(12-10-19)27(32)25-26(24-8-4-3-7-20(24)2)31(29(34)28(25)33)23-15-13-22(14-16-23)30-17-5-6-18-30/h3-4,7-16,26,32H,5-6,17-18H2,1-2H3/b27-25+
InChIKeyZPRAMIJYXBFGNP-IMVLJIQESA-N
MW452.55 g/mol
LogP5.53
Rot. Bonds4

About (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684509) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
PubChem CID108684509
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1
InChIInChI=1S/C29H28N2O3/c1-19-9-11-21(12-10-19)27(32)25-26(24-8-4-3-7-20(24)2)31(29(34)28(25)33)23-15-13-22(14-16-23)30-17-5-6-18-30/h3-4,7-16,26,32H,5-6,17-18H2,1-2H3/b27-25+
InChIKeyZPRAMIJYXBFGNP-IMVLJIQESA-N
XLogP5.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108684533
(4E)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108680314
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
CID 108684683
methyl 2-[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685031
(5R)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 97182558
(4Z)-5-(2-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 71830995
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669822
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651034

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108684509) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2ccccc2C)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZPRAMIJYXBFGNP-IMVLJIQESA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-9-11-21(12-10-19)27(32)25-26(24-8-4-3-7-20(24)2)31(29(34)28(25)33)23-15-13-22(14-16-23)30-17-5-6-18-30/h3-4,7-16,26,32H,5-6,17-18H2,1-2H3/b27-25+.
What are the key properties of (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.55 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).