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

C27H23BrN2O5 — CID 108673891

IUPACethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccncc2)cc1
InChIInChI=1S/C27H23BrN2O5/c1-3-35-22(31)15-17-4-7-20(8-5-17)30-24(18-10-12-29-13-11-18)23(26(33)27(30)34)25(32)19-6-9-21(28)16(2)14-19/h4-14,24,32H,3,15H2,1-2H3/b25-23-
InChIKeyWJUULAUFIUYDBO-BZZOAKBMSA-N
MW535.39 g/mol
LogP4.88
Rot. Bonds6

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

ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate (PubChem CID 108673891) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
PubChem CID108673891
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC Nameethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccncc2)cc1
InChIInChI=1S/C27H23BrN2O5/c1-3-35-22(31)15-17-4-7-20(8-5-17)30-24(18-10-12-29-13-11-18)23(26(33)27(30)34)25(32)19-6-9-21(28)16(2)14-19/h4-14,24,32H,3,15H2,1-2H3/b25-23-
InChIKeyWJUULAUFIUYDBO-BZZOAKBMSA-N
XLogP4.88
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 54.88
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-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673929
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108592718
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1,5-bis(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674848
ethyl 2-[4-[(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673907
ethyl 2-[4-[(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]phenyl]acetate
CID 108673040
ethyl 2-[4-[(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677917
4-[(4E)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzenesulfonamide
CID 108674298
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-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708372
ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708349
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
ethyl 2-[4-[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate (CID 108673891) is ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Br)c(C)c3)C2c2ccncc2)cc1.
What is the InChIKey of ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?
The InChIKey is WJUULAUFIUYDBO-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-3-35-22(31)15-17-4-7-20(8-5-17)30-24(18-10-12-29-13-11-18)23(26(33)27(30)34)25(32)19-6-9-21(28)16(2)14-19/h4-14,24,32H,3,15H2,1-2H3/b25-23-.
What are the key properties of ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate has a molecular weight of 535.39 g/mol, XLogP of 4.88, 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-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108673891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).