4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

C28H25NO6 — CID 108598566

IUPAC4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H25NO6/c1-3-35-22-14-13-21(15-17(22)2)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)16-18-9-11-20(12-10-18)28(33)34/h4-15,24,30H,3,16H2,1-2H3,(H,33,34)/b25-23-
InChIKeyDENZOCYGKRRCCB-BZZOAKBMSA-N
MW471.51 g/mol
LogP4.71
Rot. Bonds7

About 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108598566) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108598566
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H25NO6/c1-3-35-22-14-13-21(15-17(22)2)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)16-18-9-11-20(12-10-18)28(33)34/h4-15,24,30H,3,16H2,1-2H3,(H,33,34)/b25-23-
InChIKeyDENZOCYGKRRCCB-BZZOAKBMSA-N
XLogP4.71
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
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

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-pentyl-5-phenylpyrrolidine-2,3-dione
CID 108640661
4-[[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598514
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634524
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719526
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-phenylpyrrolidine-2,3-dione
CID 108599422
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108691661
ethyl 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692618
2-[4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4757422
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639909
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631020
4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598581
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640577

Frequently Asked Questions

What is the IUPAC name of 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (CID 108598566) is 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C.
What is the InChIKey of 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is DENZOCYGKRRCCB-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H25NO6/c1-3-35-22-14-13-21(15-17(22)2)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)16-18-9-11-20(12-10-18)28(33)34/h4-15,24,30H,3,16H2,1-2H3,(H,33,34)/b25-23-.
What are the key properties of 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108598566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).