methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C32H33NO7 — CID 108667458

IUPACmethyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccccc2OC)cc1C(C)(C)C
InChIInChI=1S/C32H33NO7/c1-7-40-25-17-14-20(18-23(25)32(2,3)4)28(34)26-27(22-10-8-9-11-24(22)38-5)33(30(36)29(26)35)21-15-12-19(13-16-21)31(37)39-6/h8-18,27,34H,7H2,1-6H3/b28-26+
InChIKeyLEJINPXKGSBFRR-BYCLXTJYSA-N
MW543.62 g/mol
LogP5.80
Rot. Bonds7

About methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108667458) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108667458
Molecular FormulaC32H33NO7
Molecular Weight543.62 g/mol
Exact Mass543.23
IUPAC Namemethyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccccc2OC)cc1C(C)(C)C
InChIInChI=1S/C32H33NO7/c1-7-40-25-17-14-20(18-23(25)32(2,3)4)28(34)26-27(22-10-8-9-11-24(22)38-5)33(30(36)29(26)35)21-15-12-19(13-16-21)31(37)39-6/h8-18,27,34H,7H2,1-6H3/b28-26+
InChIKeyLEJINPXKGSBFRR-BYCLXTJYSA-N
XLogP5.80
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579100
methyl 3-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667554
methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
methyl 4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667489
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108677625
methyl 3-[(3E)-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667548
methyl 3-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683430
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667515
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606075
methyl 4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667469
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674851
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108614253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108667458) is methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC)cc3)C2c2ccccc2OC)cc1C(C)(C)C.
What is the InChIKey of methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LEJINPXKGSBFRR-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H33NO7/c1-7-40-25-17-14-20(18-23(25)32(2,3)4)28(34)26-27(22-10-8-9-11-24(22)38-5)33(30(36)29(26)35)21-15-12-19(13-16-21)31(37)39-6/h8-18,27,34H,7H2,1-6H3/b28-26+.
What are the key properties of methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 543.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108667458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).