1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H21N3O4 — CID 4695959

IUPAC1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1
InChIInChI=1S/C26H21N3O4/c1-16-22(28-14-6-5-9-20(28)27-16)24(31)21-23(18-10-12-19(30)13-11-18)29(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,30-31H,15H2,1H3
InChIKeyQMZJLCKWDVZTHP-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.97
Rot. Bonds4

About 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4695959) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID4695959
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1
InChIInChI=1S/C26H21N3O4/c1-16-22(28-14-6-5-9-20(28)27-16)24(31)21-23(18-10-12-19(30)13-11-18)29(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,30-31H,15H2,1H3
InChIKeyQMZJLCKWDVZTHP-UHFFFAOYSA-N
XLogP3.97
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.97
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

1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695956
1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695963
(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188718
(4E)-1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6188716
5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3398534
(4E)-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188620
5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270342
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4695828
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6319789
(4E,5R)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98376250
(4E,5S)-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 40865139

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 4695959) is 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1.
What is the InChIKey of 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is QMZJLCKWDVZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-16-22(28-14-6-5-9-20(28)27-16)24(31)21-23(18-10-12-19(30)13-11-18)29(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,30-31H,15H2,1H3.
What are the key properties of 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).