N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C27H23FN2O6 — CID 108666154

IUPACN-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C27H23FN2O6/c1-15(31)29-18-5-4-6-19(14-18)30-24(16-7-10-20(35-2)11-8-16)23(26(33)27(30)34)25(32)21-13-17(28)9-12-22(21)36-3/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+
InChIKeyQBJMXNPWBJGVDZ-WJTDDFOZSA-N
MW490.49 g/mol
LogP4.43
Rot. Bonds6

About N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666154) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108666154
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC NameN-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C27H23FN2O6/c1-15(31)29-18-5-4-6-19(14-18)30-24(16-7-10-20(35-2)11-8-16)23(26(33)27(30)34)25(32)21-13-17(28)9-12-22(21)36-3/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+
InChIKeyQBJMXNPWBJGVDZ-WJTDDFOZSA-N
XLogP4.43
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.43
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

N-[3-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666151
N-[4-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetamide
CID 108599093
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575426
(4E)-1-(3-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575372
N-[3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594016
N-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667796
N-[3-[(3E)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666075
N-[3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666106
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665981
(4E)-1-(3-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582714
N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666118
N-[3-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594070

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666154) is N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is COc1ccc(C2/C(=C(\O)c3cc(F)ccc3OC)C(=O)C(=O)N2c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is QBJMXNPWBJGVDZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23FN2O6/c1-15(31)29-18-5-4-6-19(14-18)30-24(16-7-10-20(35-2)11-8-16)23(26(33)27(30)34)25(32)21-13-17(28)9-12-22(21)36-3/h4-14,24,32H,1-3H3,(H,29,31)/b25-23+.
What are the key properties of N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 490.49 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).