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

C29H28FNO3 — CID 108650657

IUPAC(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1C
InChIInChI=1S/C29H28FNO3/c1-17-9-6-7-12-22(17)25-24(26(32)23-15-19(29(3,4)5)14-13-18(23)2)27(33)28(34)31(25)21-11-8-10-20(30)16-21/h6-16,25,32H,1-5H3/b26-24+
InChIKeyROFOTVZTTWUSPE-SHHOIMCASA-N
MW457.55 g/mol
LogP6.37
Rot. Bonds3

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

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650657) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650657
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1C
InChIInChI=1S/C29H28FNO3/c1-17-9-6-7-12-22(17)25-24(26(32)23-15-19(29(3,4)5)14-13-18(23)2)27(33)28(34)31(25)21-11-8-10-20(30)16-21/h6-16,25,32H,1-5H3/b26-24+
InChIKeyROFOTVZTTWUSPE-SHHOIMCASA-N
XLogP6.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.37
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-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618557
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108701934
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602597
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606311
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650675
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3,5-dichlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680629
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614309
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606080
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650618
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639150
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632642
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650641

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650657) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(F)c2)C1c1ccccc1C.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ROFOTVZTTWUSPE-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28FNO3/c1-17-9-6-7-12-22(17)25-24(26(32)23-15-19(29(3,4)5)14-13-18(23)2)27(33)28(34)31(25)21-11-8-10-20(30)16-21/h6-16,25,32H,1-5H3/b26-24+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 457.55 g/mol, XLogP of 6.37, 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-fluorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).