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

C35H33NO5 — CID 108712129

IUPAC(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H33NO5/c1-22-12-9-10-17-28(22)36-31(23-13-11-16-26(20-23)41-25-14-7-6-8-15-25)30(33(38)34(36)39)32(37)27-21-24(35(2,3)4)18-19-29(27)40-5/h6-21,31,37H,1-5H3/b32-30+
InChIKeyRMTXNOLCGFHICE-NHQGMKOOSA-N
MW547.65 g/mol
LogP7.72
Rot. Bonds6

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108712129) has the molecular formula C35H33NO5 and a molecular weight of 547.65 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108712129
Molecular FormulaC35H33NO5
Molecular Weight547.65 g/mol
Exact Mass547.24
IUPAC Name(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H33NO5/c1-22-12-9-10-17-28(22)36-31(23-13-11-16-26(20-23)41-25-14-7-6-8-15-25)30(33(38)34(36)39)32(37)27-21-24(35(2,3)4)18-19-29(27)40-5/h6-21,31,37H,1-5H3/b32-30+
InChIKeyRMTXNOLCGFHICE-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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108647593
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711781
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711694
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108578062
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108577493
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666250
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108712155
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606080
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583591
[3-[(3E)-3-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108688294
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108712527
(4E)-1-(4-tert-butylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108666261

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 108712129) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccc2C)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RMTXNOLCGFHICE-NHQGMKOOSA-N. The full InChI is InChI=1S/C35H33NO5/c1-22-12-9-10-17-28(22)36-31(23-13-11-16-26(20-23)41-25-14-7-6-8-15-25)30(33(38)34(36)39)32(37)27-21-24(35(2,3)4)18-19-29(27)40-5/h6-21,31,37H,1-5H3/b32-30+.
What are the key properties of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-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-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108712129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).