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

C28H25NO7 — CID 108699296

IUPACethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2cccc(OC)c2)c1
InChIInChI=1S/C28H25NO7/c1-4-36-28(33)18-10-7-11-19(15-18)29-24(17-9-8-12-20(16-17)34-2)23(26(31)27(29)32)25(30)21-13-5-6-14-22(21)35-3/h5-16,24,30H,4H2,1-3H3/b25-23+
InChIKeyXPQZWLMUKYSYPB-WJTDDFOZSA-N
MW487.51 g/mol
LogP4.51
Rot. Bonds7

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

ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108699296) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108699296
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Nameethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2cccc(OC)c2)c1
InChIInChI=1S/C28H25NO7/c1-4-36-28(33)18-10-7-11-19(15-18)29-24(17-9-8-12-20(16-17)34-2)23(26(31)27(29)32)25(30)21-13-5-6-14-22(21)35-3/h5-16,24,30H,4H2,1-3H3/b25-23+
InChIKeyXPQZWLMUKYSYPB-WJTDDFOZSA-N
XLogP4.51
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 ≤ 54.51
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

ethyl 3-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108670249
ethyl 3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699333
ethyl 3-[(3E)-3-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699376
ethyl 3-[(3E)-3-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699315
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108583671
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699252
methyl 3-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666622
ethyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699236
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698774
ethyl 3-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108669417
ethyl 3-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108682066
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596121

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108699296) is ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3OC)C2c2cccc(OC)c2)c1.
What is the InChIKey of ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is XPQZWLMUKYSYPB-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25NO7/c1-4-36-28(33)18-10-7-11-19(15-18)29-24(17-9-8-12-20(16-17)34-2)23(26(31)27(29)32)25(30)21-13-5-6-14-22(21)35-3/h5-16,24,30H,4H2,1-3H3/b25-23+.
What are the key properties of ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 487.51 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3E)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108699296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).