ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C28H24FNO6 — CID 108685160

IUPACethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccc2C)cc1
InChIInChI=1S/C28H24FNO6/c1-4-36-28(34)17-9-12-19(13-10-17)30-24(20-8-6-5-7-16(20)2)23(26(32)27(30)33)25(31)21-15-18(29)11-14-22(21)35-3/h5-15,24,31H,4H2,1-3H3/b25-23+
InChIKeyDIKIWCQEDRHZBP-WJTDDFOZSA-N
MW489.50 g/mol
LogP4.95
Rot. Bonds6

About ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108685160) has the molecular formula C28H24FNO6 and a molecular weight of 489.50 g/mol. Its IUPAC name is ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108685160
Molecular FormulaC28H24FNO6
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Nameethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccc2C)cc1
InChIInChI=1S/C28H24FNO6/c1-4-36-28(34)17-9-12-19(13-10-17)30-24(20-8-6-5-7-16(20)2)23(26(32)27(30)33)25(31)21-15-18(29)11-14-22(21)35-3/h5-15,24,31H,4H2,1-3H3/b25-23+
InChIKeyDIKIWCQEDRHZBP-WJTDDFOZSA-N
XLogP4.95
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
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

(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651113
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118
(4E)-1-(3,4-dimethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108579183
methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683426
propyl 4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672663
(4E)-1-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606649
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606613
ethyl 3-[(3E)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685228
ethyl 4-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108697568
ethyl 3-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685186
N-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667796
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-propylpyrrolidine-2,3-dione
CID 108652244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108685160) is ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3cc(F)ccc3OC)C2c2ccccc2C)cc1.
What is the InChIKey of ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DIKIWCQEDRHZBP-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24FNO6/c1-4-36-28(34)17-9-12-19(13-10-17)30-24(20-8-6-5-7-16(20)2)23(26(32)27(30)33)25(31)21-15-18(29)11-14-22(21)35-3/h5-15,24,31H,4H2,1-3H3/b25-23+.
What are the key properties of ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 489.50 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108685160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).