5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C26H22ClNO3 — CID 3398018

IUPAC5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClNO3/c1-17-10-12-19(13-11-17)24(29)22-23(20-8-5-9-21(27)16-20)28(26(31)25(22)30)15-14-18-6-3-2-4-7-18/h2-13,16,23,29H,14-15H2,1H3
InChIKeyUVFXSSREQPHJOK-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.31
Rot. Bonds5

About 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3398018) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID3398018
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H22ClNO3/c1-17-10-12-19(13-11-17)24(29)22-23(20-8-5-9-21(27)16-20)28(26(31)25(22)30)15-14-18-6-3-2-4-7-18/h2-13,16,23,29H,14-15H2,1H3
InChIKeyUVFXSSREQPHJOK-UHFFFAOYSA-N
XLogP5.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.31
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

1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3382072
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98381917
(4E)-5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-hydroxypropyl)pyrrolidine-2,3-dione
CID 52937317
5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3130782
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3382501
1-benzyl-5-(3-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3389371
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98322886
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-propylpyrrolidine-2,3-dione
CID 108640544
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3396333
(4E,5S)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5425441

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3398018) is 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is UVFXSSREQPHJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-17-10-12-19(13-11-17)24(29)22-23(20-8-5-9-21(27)16-20)28(26(31)25(22)30)15-14-18-6-3-2-4-7-18/h2-13,16,23,29H,14-15H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 431.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3398018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).