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

C28H24FNO6 — CID 108683426

IUPACmethyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H24FNO6/c1-4-16-5-7-17(8-6-16)24-23(25(31)21-15-19(29)11-14-22(21)35-2)26(32)27(33)30(24)20-12-9-18(10-13-20)28(34)36-3/h5-15,24,31H,4H2,1-3H3/b25-23+
InChIKeyDURAABRDPKUQQU-WJTDDFOZSA-N
MW489.50 g/mol
LogP4.81
Rot. Bonds6

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

methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108683426) has the molecular formula C28H24FNO6 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108683426
Molecular FormulaC28H24FNO6
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Namemethyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H24FNO6/c1-4-16-5-7-17(8-6-16)24-23(25(31)21-15-19(29)11-14-22(21)35-2)26(32)27(33)30(24)20-12-9-18(10-13-20)28(34)36-3/h5-15,24,31H,4H2,1-3H3/b25-23+
InChIKeyDURAABRDPKUQQU-WJTDDFOZSA-N
XLogP4.81
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 ≤ 54.81
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

methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683359
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
methyl 4-[(3E)-3-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665573
(4E)-1-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629266
methyl 4-[(3E)-3-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683396
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108682913
(4E)-5-(4-ethylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108682817
ethyl 4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685160
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108683168
2-[4-[(3E)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683516
(4E)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575483
N-[4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108683426) is methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DURAABRDPKUQQU-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24FNO6/c1-4-16-5-7-17(8-6-16)24-23(25(31)21-15-19(29)11-14-22(21)35-2)26(32)27(33)30(24)20-12-9-18(10-13-20)28(34)36-3/h5-15,24,31H,4H2,1-3H3/b25-23+.
What are the key properties of methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 489.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-2-(4-ethylphenyl)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108683426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).