methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C28H25NO7 — CID 108698920

IUPACmethyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H25NO7/c1-34-21-13-11-18(12-14-21)25(30)23-24(20-5-4-6-22(15-20)35-2)29(27(32)26(23)31)16-17-7-9-19(10-8-17)28(33)36-3/h4-15,24,30H,16H2,1-3H3/b25-23+
InChIKeyMRIMMXRQXZJCBM-WJTDDFOZSA-N
MW487.51 g/mol
LogP4.11
Rot. Bonds7

About methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108698920) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108698920
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namemethyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2cccc(OC)c2)cc1
InChIInChI=1S/C28H25NO7/c1-34-21-13-11-18(12-14-21)25(30)23-24(20-5-4-6-22(15-20)35-2)29(27(32)26(23)31)16-17-7-9-19(10-8-17)28(33)36-3/h4-15,24,30H,16H2,1-3H3/b25-23+
InChIKeyMRIMMXRQXZJCBM-WJTDDFOZSA-N
XLogP4.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.11
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

methyl 4-[[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698888
methyl 4-[[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698879
methyl 4-[[(3Z)-3-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698942
4-[[(3E)-3-[hydroxy(phenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689514
1-benzyl-4-[hydroxy(phenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 3378055
methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108697301
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
(5S)-1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1310601
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
4-[[(3E)-3-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689555
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3389371
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108698920) is methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is MRIMMXRQXZJCBM-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO7/c1-34-21-13-11-18(12-14-21)25(30)23-24(20-5-4-6-22(15-20)35-2)29(27(32)26(23)31)16-17-7-9-19(10-8-17)28(33)36-3/h4-15,24,30H,16H2,1-3H3/b25-23+.
What are the key properties of methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 4.11, 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-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108698920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).