4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

C28H25NO6 — CID 108598581

IUPAC4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H25NO6/c1-16-14-22(35-3)17(2)13-21(16)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)15-18-9-11-20(12-10-18)28(33)34/h4-14,24,30H,15H2,1-3H3,(H,33,34)/b25-23+
InChIKeyKSNLOYRRGKQNMD-WJTDDFOZSA-N
MW471.51 g/mol
LogP4.63
Rot. Bonds6

About 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid

4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108598581) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108598581
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
SMILESCOc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C
InChIInChI=1S/C28H25NO6/c1-16-14-22(35-3)17(2)13-21(16)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)15-18-9-11-20(12-10-18)28(33)34/h4-14,24,30H,15H2,1-3H3,(H,33,34)/b25-23+
InChIKeyKSNLOYRRGKQNMD-WJTDDFOZSA-N
XLogP4.63
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.63
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

4-[[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689785
4-[[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid
CID 108598566
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108631035
(4E)-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108693895
propan-2-yl 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724115
(4E)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108603284
(4E)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108649979
4-[[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689765
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694450
4-[[(3E)-3-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689526
(4E)-1-butyl-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649806
(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-pyridin-2-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108627516

Frequently Asked Questions

What is the IUPAC name of 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid (CID 108598581) is 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2)cc1C.
What is the InChIKey of 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KSNLOYRRGKQNMD-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO6/c1-16-14-22(35-3)17(2)13-21(16)25(30)23-24(19-7-5-4-6-8-19)29(27(32)26(23)31)15-18-9-11-20(12-10-18)28(33)34/h4-14,24,30H,15H2,1-3H3,(H,33,34)/b25-23+.
What are the key properties of 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid?
4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 471.51 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).