N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

C25H21N3O5 — CID 108592074

IUPACN-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(29)27-18-6-3-7-19(13-18)28-22(17-5-4-12-26-14-17)21(24(31)25(28)32)23(30)16-8-10-20(33-2)11-9-16/h3-14,22,30H,1-2H3,(H,27,29)/b23-21+
InChIKeyYXLHNGZZSDZDED-XTQSDGFTSA-N
MW443.46 g/mol
LogP3.67
Rot. Bonds5

About N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108592074) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
PubChem CID108592074
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC NameN-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)cc1
InChIInChI=1S/C25H21N3O5/c1-15(29)27-18-6-3-7-19(13-18)28-22(17-5-4-12-26-14-17)21(24(31)25(28)32)23(30)16-8-10-20(33-2)11-9-16/h3-14,22,30H,1-2H3,(H,27,29)/b23-21+
InChIKeyYXLHNGZZSDZDED-XTQSDGFTSA-N
XLogP3.67
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.67
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-ethoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666118
(4E)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6063291
N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592044
N-[3-[(3E)-3-[(3,4-dimethylphenyl)-hydroxymethylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667048
N-[3-[(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592088
N-[3-[(4E)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592084
N-[3-[(3E)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108666075
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628423
N-[3-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108594070
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591292
N-[4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108591624

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108592074) is N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)cc1.
What is the InChIKey of N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is YXLHNGZZSDZDED-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-15(29)27-18-6-3-7-19(13-18)28-22(17-5-4-12-26-14-17)21(24(31)25(28)32)23(30)16-8-10-20(33-2)11-9-16/h3-14,22,30H,1-2H3,(H,27,29)/b23-21+.
What are the key properties of N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 443.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108592074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).