methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C27H22FNO7 — CID 108681948

IUPACmethyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2cccc(O)c2)cc1
InChIInChI=1S/C27H22FNO7/c1-35-21-11-8-17(28)14-20(21)25(32)23-24(16-4-3-5-19(30)13-16)29(27(34)26(23)33)18-9-6-15(7-10-18)12-22(31)36-2/h3-11,13-14,24,30,32H,12H2,1-2H3/b25-23+
InChIKeyGBRUIDDTVWNXCC-WJTDDFOZSA-N
MW491.47 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108681948) has the molecular formula C27H22FNO7 and a molecular weight of 491.47 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108681948
Molecular FormulaC27H22FNO7
Molecular Weight491.47 g/mol
Exact Mass491.14
IUPAC Namemethyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2cccc(O)c2)cc1
InChIInChI=1S/C27H22FNO7/c1-35-21-11-8-17(28)14-20(21)25(32)23-24(16-4-3-5-19(30)13-16)29(27(34)26(23)33)18-9-6-15(7-10-18)12-22(31)36-2/h3-11,13-14,24,30,32H,12H2,1-2H3/b25-23+
InChIKeyGBRUIDDTVWNXCC-WJTDDFOZSA-N
XLogP3.88
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.88
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

2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108666760
4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108605288
methyl 2-[4-[(3Z)-3-[hydroxy-(2-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108670057
methyl 2-[4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108669206
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108647410
methyl 4-[[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108695782
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108647412
methyl 2-[4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681876
methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683426
N-[4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599093
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108604909
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108681948) is methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2cccc(O)c2)cc1.
What is the InChIKey of methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is GBRUIDDTVWNXCC-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H22FNO7/c1-35-21-11-8-17(28)14-20(21)25(32)23-24(16-4-3-5-19(30)13-16)29(27(34)26(23)33)18-9-6-15(7-10-18)12-22(31)36-2/h3-11,13-14,24,30,32H,12H2,1-2H3/b25-23+.
What are the key properties of methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 491.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108681948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).