4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C32H33NO7 — CID 108689072

IUPAC4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C32H33NO7/c1-6-40-25-16-13-22(17-24(25)32(2,3)4)28(34)26-27(20-11-14-23(39-5)15-12-20)33(30(36)29(26)35)18-19-7-9-21(10-8-19)31(37)38/h7-17,27,34H,6,18H2,1-5H3,(H,37,38)/b28-26-
InChIKeyCZOCGFGSKOYCFC-SGEDCAFJSA-N
MW543.62 g/mol
LogP5.71
Rot. Bonds8

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

4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689072) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108689072
Molecular FormulaC32H33NO7
Molecular Weight543.62 g/mol
Exact Mass543.23
IUPAC Name4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C32H33NO7/c1-6-40-25-16-13-22(17-24(25)32(2,3)4)28(34)26-27(20-11-14-23(39-5)15-12-20)33(30(36)29(26)35)18-19-7-9-21(10-8-19)31(37)38/h7-17,27,34H,6,18H2,1-5H3,(H,37,38)/b28-26-
InChIKeyCZOCGFGSKOYCFC-SGEDCAFJSA-N
XLogP5.71
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693084
methyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108690514
ethyl 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708167
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635315
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719225
(4Z)-5-(4-ethoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693078
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108642930
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108602313
(4Z)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dichlorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108695354
4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598566
(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689072) is 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccc(OC)cc2)cc1C(C)(C)C.
What is the InChIKey of 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is CZOCGFGSKOYCFC-SGEDCAFJSA-N. The full InChI is InChI=1S/C32H33NO7/c1-6-40-25-16-13-22(17-24(25)32(2,3)4)28(34)26-27(20-11-14-23(39-5)15-12-20)33(30(36)29(26)35)18-19-7-9-21(10-8-19)31(37)38/h7-17,27,34H,6,18H2,1-5H3,(H,37,38)/b28-26-.
What are the key properties of 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 543.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).