5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

C25H22ClN2O4+ — CID 4750745

IUPAC5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,22,29H,1-2H3/p+1
InChIKeyLPVSOYZFSIQTAP-UHFFFAOYSA-O
MW449.91 g/mol
LogP4.57
Rot. Bonds5

About 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (PubChem CID 4750745) has the molecular formula C25H22ClN2O4+ and a molecular weight of 449.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
PubChem CID4750745
Molecular FormulaC25H22ClN2O4+
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESCC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,22,29H,1-2H3/p+1
InChIKeyLPVSOYZFSIQTAP-UHFFFAOYSA-O
XLogP4.57
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108665942
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720199
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598813
(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639571
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667844
4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4069786
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586051
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586075
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108621207
4-[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzenesulfonamide
CID 108678455
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108599140

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (CID 4750745) is 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is CC(C)Oc1ccc(C(O)=C2C(=O)C(=O)N(c3cccc[nH+]3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The InChIKey is LPVSOYZFSIQTAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21ClN2O4/c1-15(2)32-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(26)11-7-16)28(25(31)24(21)30)20-5-3-4-14-27-20/h3-15,22,29H,1-2H3/p+1.
What are the key properties of 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione has a molecular weight of 449.91 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4750745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).