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

C28H26N2O6 — CID 108666118

IUPACN-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-23-14-10-19(11-15-23)26(32)24-25(18-8-12-22(35-3)13-9-18)30(28(34)27(24)33)21-7-5-6-20(16-21)29-17(2)31/h5-16,25,32H,4H2,1-3H3,(H,29,31)/b26-24+
InChIKeyROECZQXPPOUOIM-SHHOIMCASA-N
MW486.52 g/mol
LogP4.68
Rot. Bonds7

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

N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108666118) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID108666118
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC NameN-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H26N2O6/c1-4-36-23-14-10-19(11-15-23)26(32)24-25(18-8-12-22(35-3)13-9-18)30(28(34)27(24)33)21-7-5-6-20(16-21)29-17(2)31/h5-16,25,32H,4H2,1-3H3,(H,29,31)/b26-24+
InChIKeyROECZQXPPOUOIM-SHHOIMCASA-N
XLogP4.68
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.68
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-[(4-bromophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666106
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-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666139
N-[3-[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108590152
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597778
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592769
N-[3-[(3E)-2-(4-ethylphenyl)-3-[(4-ethylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683795
N-[3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108683822
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592074
N-[3-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666151
(4E)-1-(3-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675062
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597768

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 108666118) is N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is ROECZQXPPOUOIM-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26N2O6/c1-4-36-23-14-10-19(11-15-23)26(32)24-25(18-8-12-22(35-3)13-9-18)30(28(34)27(24)33)21-7-5-6-20(16-21)29-17(2)31/h5-16,25,32H,4H2,1-3H3,(H,29,31)/b26-24+.
What are the key properties of N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 486.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108666118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).