N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

C28H27N3O6 — CID 108592044

IUPACN-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C28H27N3O6/c1-4-36-21-11-12-22(23(15-21)37-5-2)26(33)24-25(18-8-7-13-29-16-18)31(28(35)27(24)34)20-10-6-9-19(14-20)30-17(3)32/h6-16,25,33H,4-5H2,1-3H3,(H,30,32)/b26-24-
InChIKeyKTAOPBQJBLHCJD-LCUIJRPUSA-N
MW501.54 g/mol
LogP4.46
Rot. Bonds8

About N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide

N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (PubChem CID 108592044) has the molecular formula C28H27N3O6 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
PubChem CID108592044
Molecular FormulaC28H27N3O6
Molecular Weight501.54 g/mol
Exact Mass501.19
IUPAC NameN-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)c(OCC)c1
InChIInChI=1S/C28H27N3O6/c1-4-36-21-11-12-22(23(15-21)37-5-2)26(33)24-25(18-8-7-13-29-16-18)31(28(35)27(24)34)20-10-6-9-19(14-20)30-17(3)32/h6-16,25,33H,4-5H2,1-3H3,(H,30,32)/b26-24-
InChIKeyKTAOPBQJBLHCJD-LCUIJRPUSA-N
XLogP4.46
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593609
(4E)-1-(3-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590711
N-[3-[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108592074
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724236
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590742
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590726
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628442
(4Z)-1-(3-bromophenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674173
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629107
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629557
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590712
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide (CID 108592044) is N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3cccc(NC(C)=O)c3)C2c2cccnc2)c(OCC)c1.
What is the InChIKey of N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is KTAOPBQJBLHCJD-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H27N3O6/c1-4-36-21-11-12-22(23(15-21)37-5-2)26(33)24-25(18-8-7-13-29-16-18)31(28(35)27(24)34)20-10-6-9-19(14-20)30-17(3)32/h6-16,25,33H,4-5H2,1-3H3,(H,30,32)/b26-24-.
What are the key properties of N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide?
N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 501.54 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 108592044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).