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

C27H22FNO6 — CID 108697301

IUPACmethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22FNO6/c1-34-21-13-9-17(10-14-21)23-22(24(30)18-7-11-20(28)12-8-18)25(31)26(32)29(23)15-16-3-5-19(6-4-16)27(33)35-2/h3-14,23,30H,15H2,1-2H3/b24-22+
InChIKeyPUCXTKKMPOJAND-ZNTNEXAZSA-N
MW475.47 g/mol
LogP4.24
Rot. Bonds6

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

methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108697301) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108697301
Molecular FormulaC27H22FNO6
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Namemethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22FNO6/c1-34-21-13-9-17(10-14-21)23-22(24(30)18-7-11-20(28)12-8-18)25(31)26(32)29(23)15-16-3-5-19(6-4-16)27(33)35-2/h3-14,23,30H,15H2,1-2H3/b24-22+
InChIKeyPUCXTKKMPOJAND-ZNTNEXAZSA-N
XLogP4.24
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.24
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

(4Z)-1-[(4-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108689287
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720719
methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698920
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
ethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708209
methyl 4-[(2R)-1-benzyl-3-[(4-ethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1310707
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
methyl 4-[(2S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 51855467
methyl 4-[3-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 74836489
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108694995
(4E,5S)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98375035
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108594127

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108697301) is methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is PUCXTKKMPOJAND-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-34-21-13-9-17(10-14-21)23-22(24(30)18-7-11-20(28)12-8-18)25(31)26(32)29(23)15-16-3-5-19(6-4-16)27(33)35-2/h3-14,23,30H,15H2,1-2H3/b24-22+.
What are the key properties of methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 475.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108697301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).