ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C27H22FNO6 — CID 108708383

IUPACethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H22FNO6/c1-2-35-22(31)15-16-3-11-20(12-4-16)29-24(17-7-13-21(30)14-8-17)23(26(33)27(29)34)25(32)18-5-9-19(28)10-6-18/h3-14,24,30,32H,2,15H2,1H3/b25-23+
InChIKeyXNLVAHRHOZTMNF-WJTDDFOZSA-N
MW475.47 g/mol
LogP4.26
Rot. Bonds6

About ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108708383) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108708383
Molecular FormulaC27H22FNO6
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Nameethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C27H22FNO6/c1-2-35-22(31)15-16-3-11-20(12-4-16)29-24(17-7-13-21(30)14-8-17)23(26(33)27(29)34)25(32)18-5-9-19(28)10-6-18/h3-14,24,30,32H,2,15H2,1H3/b25-23+
InChIKeyXNLVAHRHOZTMNF-WJTDDFOZSA-N
XLogP4.26
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.26
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

ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708349
ethyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372
(4E)-1-(4-ethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582134
ethyl 2-[4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673929
(4E)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 6081407
ethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708209
methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669240
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713691
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583021
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108708383) is ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is XNLVAHRHOZTMNF-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-2-35-22(31)15-16-3-11-20(12-4-16)29-24(17-7-13-21(30)14-8-17)23(26(33)27(29)34)25(32)18-5-9-19(28)10-6-18/h3-14,24,30,32H,2,15H2,1H3/b25-23+.
What are the key properties of ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 475.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108708383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).