(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione

C29H28ClNO3 — CID 108598737

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-17-14-15-20(29(3,4)5)16-21(17)26(32)24-25(19-10-7-6-8-11-19)31(28(34)27(24)33)23-13-9-12-22(30)18(23)2/h6-16,25,32H,1-5H3/b26-24+
InChIKeyBBJAUVDFAPXLRT-SHHOIMCASA-N
MW474.00 g/mol
LogP6.88
Rot. Bonds3

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 108598737) has the molecular formula C29H28ClNO3 and a molecular weight of 474.00 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID108598737
Molecular FormulaC29H28ClNO3
Molecular Weight474.00 g/mol
Exact Mass473.18
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1ccccc1
InChIInChI=1S/C29H28ClNO3/c1-17-14-15-20(29(3,4)5)16-21(17)26(32)24-25(19-10-7-6-8-11-19)31(28(34)27(24)33)23-13-9-12-22(30)18(23)2/h6-16,25,32H,1-5H3/b26-24+
InChIKeyBBJAUVDFAPXLRT-SHHOIMCASA-N
XLogP6.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616657
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718123
(4Z)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]pyrrolidine-2,3-dione
CID 108718073
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596837
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584692
4-[(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678465
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679330
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633338
(4E)-1-(3-chloro-2-methylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593345
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640571
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680629

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione (CID 108598737) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Cl)c2C)C1c1ccccc1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BBJAUVDFAPXLRT-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28ClNO3/c1-17-14-15-20(29(3,4)5)16-21(17)26(32)24-25(19-10-7-6-8-11-19)31(28(34)27(24)33)23-13-9-12-22(30)18(23)2/h6-16,25,32H,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 474.00 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-chloro-2-methylphenyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108598737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).