ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate

C26H21ClN2O5 — CID 108672266

IUPACethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccccn2)cc1
InChIInChI=1S/C26H21ClN2O5/c1-2-34-21(30)14-16-9-11-19(12-10-16)29-23(20-8-3-4-13-28-20)22(25(32)26(29)33)24(31)17-6-5-7-18(27)15-17/h3-13,15,23,31H,2,14H2,1H3/b24-22-
InChIKeyXIFOYPOBFGOYHT-GYHWCHFESA-N
MW476.92 g/mol
LogP4.47
Rot. Bonds6

About ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108672266) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108672266
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Nameethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccccn2)cc1
InChIInChI=1S/C26H21ClN2O5/c1-2-34-21(30)14-16-9-11-19(12-10-16)29-23(20-8-3-4-13-28-20)22(25(32)26(29)33)24(31)17-6-5-7-18(27)15-17/h3-13,15,23,31H,2,14H2,1H3/b24-22-
InChIKeyXIFOYPOBFGOYHT-GYHWCHFESA-N
XLogP4.47
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.92
LogP ≤ 54.47
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

ethyl 2-[4-[(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108672277
ethyl 2-[4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108672299
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108723112
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
(4Z)-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589684
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677898
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917
ethyl 2-[4-[(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673929
ethyl 2-[4-[(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677901
ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708349
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626279
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate (CID 108672266) is ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(Cl)c3)C2c2ccccn2)cc1.
What is the InChIKey of ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is XIFOYPOBFGOYHT-GYHWCHFESA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-2-34-21(30)14-16-9-11-19(12-10-16)29-23(20-8-3-4-13-28-20)22(25(32)26(29)33)24(31)17-6-5-7-18(27)15-17/h3-13,15,23,31H,2,14H2,1H3/b24-22-.
What are the key properties of ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 476.92 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108672266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).