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

C35H33NO5 — CID 108711872

IUPAC(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cccc(Oc3ccccc3)c2)cc1C(C)(C)C
InChIInChI=1S/C35H33NO5/c1-22-11-9-13-25(19-22)36-31(23-12-10-16-27(20-23)41-26-14-7-6-8-15-26)30(33(38)34(36)39)32(37)24-17-18-29(40-5)28(21-24)35(2,3)4/h6-21,31,37H,1-5H3/b32-30+
InChIKeyHVWRPKFLQBHUNY-NHQGMKOOSA-N
MW547.65 g/mol
LogP7.72
Rot. Bonds6

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

(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108711872) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108711872
Molecular FormulaC35H33NO5
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Name(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cccc(Oc3ccccc3)c2)cc1C(C)(C)C
InChIInChI=1S/C35H33NO5/c1-22-11-9-13-25(19-22)36-31(23-12-10-16-27(20-23)41-26-14-7-6-8-15-26)30(33(38)34(36)39)32(37)24-17-18-29(40-5)28(21-24)35(2,3)4/h6-21,31,37H,1-5H3/b32-30+
InChIKeyHVWRPKFLQBHUNY-NHQGMKOOSA-N
XLogP7.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711894
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711959
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584117
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666254
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711906
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713208
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666428
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108676416
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713025
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639356
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638077
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711840

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108711872) is (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3)C2c2cccc(Oc3ccccc3)c2)cc1C(C)(C)C.
What is the InChIKey of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is HVWRPKFLQBHUNY-NHQGMKOOSA-N. The full InChI is InChI=1S/C35H33NO5/c1-22-11-9-13-25(19-22)36-31(23-12-10-16-27(20-23)41-26-14-7-6-8-15-26)30(33(38)34(36)39)32(37)24-17-18-29(40-5)28(21-24)35(2,3)4/h6-21,31,37H,1-5H3/b32-30+.
What are the key properties of (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.65 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108711872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).