4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

C24H21N2O3+ — CID 4054157

IUPAC4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1
InChIInChI=1S/C24H20N2O3/c1-16-9-11-18(12-10-16)21-20(22(27)19-7-3-2-4-8-19)23(28)24(29)26(21)15-17-6-5-13-25-14-17/h2-14,21,27H,15H2,1H3/p+1
InChIKeyOVKWOZBAGBWLBT-UHFFFAOYSA-O
MW385.44 g/mol
LogP3.43
Rot. Bonds4

About 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4054157) has the molecular formula C24H21N2O3+ and a molecular weight of 385.44 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID4054157
Molecular FormulaC24H21N2O3+
Molecular Weight385.44 g/mol
Exact Mass385.15
IUPAC Name4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1
InChIInChI=1S/C24H20N2O3/c1-16-9-11-18(12-10-16)21-20(22(27)19-7-3-2-4-8-19)23(28)24(29)26(21)15-17-6-5-13-25-14-17/h2-14,21,27H,15H2,1H3/p+1
InChIKeyOVKWOZBAGBWLBT-UHFFFAOYSA-O
XLogP3.43
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4078925
(4E,5S)-1-benzyl-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98166689
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2891265
(5S)-1-benzyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 27304865
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione
CID 4758611
1-benzyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3389376
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3465363
(5R)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 939792

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione (CID 4054157) is 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is OVKWOZBAGBWLBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O3/c1-16-9-11-18(12-10-16)21-20(22(27)19-7-3-2-4-8-19)23(28)24(29)26(21)15-17-6-5-13-25-14-17/h2-14,21,27H,15H2,1H3/p+1.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 385.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4054157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).