(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C24H18ClNO4 — CID 108650900

IUPAC(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1O
InChIInChI=1S/C24H18ClNO4/c1-14-6-2-3-7-17(14)21-20(22(28)15-10-12-16(25)13-11-15)23(29)24(30)26(21)18-8-4-5-9-19(18)27/h2-13,21,27-28H,1H3/b22-20+
InChIKeyNTTUNJINJKGXBM-LSDHQDQOSA-N
MW419.86 g/mol
LogP4.98
Rot. Bonds3

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108650900) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108650900
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1O
InChIInChI=1S/C24H18ClNO4/c1-14-6-2-3-7-17(14)21-20(22(28)15-10-12-16(25)13-11-15)23(29)24(30)26(21)18-8-4-5-9-19(18)27/h2-13,21,27-28H,1H3/b22-20+
InChIKeyNTTUNJINJKGXBM-LSDHQDQOSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-[hydroxy(naphthalen-2-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650919
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651247
(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644825
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 6313013
(4E)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644824
(4E)-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108650895
(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1,5-bis(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651253
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685295
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108644788
(4Z)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652118
(4E)-1-(3,5-dichlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684939
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108598770

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108650900) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is Cc1ccccc1C1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1ccccc1O.
What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is NTTUNJINJKGXBM-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-14-6-2-3-7-17(14)21-20(22(28)15-10-12-16(25)13-11-15)23(29)24(30)26(21)18-8-4-5-9-19(18)27/h2-13,21,27-28H,1H3/b22-20+.
What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 419.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108650900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).