methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C28H25NO7 — CID 108669203

IUPACmethyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-3-36-22-6-4-5-19(16-22)26(32)24-25(18-9-13-21(30)14-10-18)29(28(34)27(24)33)20-11-7-17(8-12-20)15-23(31)35-2/h4-14,16,25,30,32H,3,15H2,1-2H3/b26-24-
InChIKeyVWFGLIKXBSJEAB-LCUIJRPUSA-N
MW487.51 g/mol
LogP4.13
Rot. Bonds7

About methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108669203) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108669203
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namemethyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC)cc3)C2c2ccc(O)cc2)c1
InChIInChI=1S/C28H25NO7/c1-3-36-22-6-4-5-19(16-22)26(32)24-25(18-9-13-21(30)14-10-18)29(28(34)27(24)33)20-11-7-17(8-12-20)15-23(31)35-2/h4-14,16,25,30,32H,3,15H2,1-2H3/b26-24-
InChIKeyVWFGLIKXBSJEAB-LCUIJRPUSA-N
XLogP4.13
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108668768
methyl 2-[4-[(3Z)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108697448
methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681880
methyl 4-[(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108598427
ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708349
methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669240
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677898
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
methyl 2-[4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681876
2-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108669203) is methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOc1cccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)OC)cc3)C2c2ccc(O)cc2)c1.
What is the InChIKey of methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is VWFGLIKXBSJEAB-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H25NO7/c1-3-36-22-6-4-5-19(16-22)26(32)24-25(18-9-13-21(30)14-10-18)29(28(34)27(24)33)20-11-7-17(8-12-20)15-23(31)35-2/h4-14,16,25,30,32H,3,15H2,1-2H3/b26-24-.
What are the key properties of methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 487.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108669203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).