4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

C24H15Cl2NO5 — CID 28605123

IUPAC4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl2NO5/c25-16-7-1-13(2-8-16)20-19(21(28)14-3-9-17(26)10-4-14)22(29)23(30)27(20)18-11-5-15(6-12-18)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m0/s1
InChIKeyVUZSENBFSQZRHC-FQEVSTJZSA-N
MW468.29 g/mol
LogP5.32
Rot. Bonds4

About 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 28605123) has the molecular formula C24H15Cl2NO5 and a molecular weight of 468.29 g/mol. Its IUPAC name is 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID28605123
Molecular FormulaC24H15Cl2NO5
Molecular Weight468.29 g/mol
Exact Mass467.03
IUPAC Name4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H15Cl2NO5/c25-16-7-1-13(2-8-16)20-19(21(28)14-3-9-17(26)10-4-14)22(29)23(30)27(20)18-11-5-15(6-12-18)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m0/s1
InChIKeyVUZSENBFSQZRHC-FQEVSTJZSA-N
XLogP5.32
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 55.32
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

4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 154071962
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E)-1-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108674976
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441845
(4E)-1-(4-chlorophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638942
4-[(2R)-2-(4-chlorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 27452521

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid (CID 28605123) is 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is O=C1C(=O)N(c2ccc(C(=O)O)cc2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is VUZSENBFSQZRHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15Cl2NO5/c25-16-7-1-13(2-8-16)20-19(21(28)14-3-9-17(26)10-4-14)22(29)23(30)27(20)18-11-5-15(6-12-18)24(31)32/h1-12,20,28H,(H,31,32)/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 468.29 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 28605123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).