methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C28H25NO6 — CID 108695723

IUPACmethyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H25NO6/c1-16-7-10-21(13-17(16)2)25(31)23-24(20-5-4-6-22(30)14-20)29(27(33)26(23)32)15-18-8-11-19(12-9-18)28(34)35-3/h4-14,24,30-31H,15H2,1-3H3/b25-23-
InChIKeyKYQLMVVLSAMVRC-BZZOAKBMSA-N
MW471.51 g/mol
LogP4.42
Rot. Bonds5

About methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108695723) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108695723
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Namemethyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H25NO6/c1-16-7-10-21(13-17(16)2)25(31)23-24(20-5-4-6-22(30)14-20)29(27(33)26(23)32)15-18-8-11-19(12-9-18)28(34)35-3/h4-14,24,30-31H,15H2,1-3H3/b25-23-
InChIKeyKYQLMVVLSAMVRC-BZZOAKBMSA-N
XLogP4.42
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.42
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

methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695761
methyl 4-[[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695712
methyl 4-[[(3E)-3-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695783
methyl 4-[[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695782
methyl 4-[[(3E)-3-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695718
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698888
methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698920
methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108690539
methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698942
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605499
methyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698879
methyl 4-[[(3E)-3-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698881

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108695723) is methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(C)c(C)c3)C2c2cccc(O)c2)cc1.
What is the InChIKey of methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is KYQLMVVLSAMVRC-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H25NO6/c1-16-7-10-21(13-17(16)2)25(31)23-24(20-5-4-6-22(30)14-20)29(27(33)26(23)32)15-18-8-11-19(12-9-18)28(34)35-3/h4-14,24,30-31H,15H2,1-3H3/b25-23-.
What are the key properties of methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3Z)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108695723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).