5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

C24H16ClNO6 — CID 17036859

IUPAC5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C1C(=O)N(c2ccc(O)c(C(=O)O)c2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C24H16ClNO6/c25-15-8-6-13(7-9-15)20-19(21(28)14-4-2-1-3-5-14)22(29)23(30)26(20)16-10-11-18(27)17(12-16)24(31)32/h1-12,20,27-28H,(H,31,32)/b21-19-
InChIKeyAPOIUAYMBUQTHG-VZCXRCSSSA-N
MW449.85 g/mol
LogP4.37
Rot. Bonds4

About 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid

5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 17036859) has the molecular formula C24H16ClNO6 and a molecular weight of 449.85 g/mol. Its IUPAC name is 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID17036859
Molecular FormulaC24H16ClNO6
Molecular Weight449.85 g/mol
Exact Mass449.07
IUPAC Name5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C1C(=O)N(c2ccc(O)c(C(=O)O)c2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C24H16ClNO6/c25-15-8-6-13(7-9-15)20-19(21(28)14-4-2-1-3-5-14)22(29)23(30)26(20)16-10-11-18(27)17(12-16)24(31)32/h1-12,20,27-28H,(H,31,32)/b21-19-
InChIKeyAPOIUAYMBUQTHG-VZCXRCSSSA-N
XLogP4.37
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 45105869
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
(5S)-1-(3-bromophenyl)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41033553
(5R)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1122815
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 154071962
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596783
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
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,5S)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98322948
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836

Frequently Asked Questions

What is the IUPAC name of 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 17036859) is 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is O=C1C(=O)N(c2ccc(O)c(C(=O)O)c2)C(c2ccc(Cl)cc2)/C1=C(/O)c1ccccc1.
What is the InChIKey of 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is APOIUAYMBUQTHG-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H16ClNO6/c25-15-8-6-13(7-9-15)20-19(21(28)14-4-2-1-3-5-14)22(29)23(30)26(20)16-10-11-18(27)17(12-16)24(31)32/h1-12,20,27-28H,(H,31,32)/b21-19-.
What are the key properties of 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 449.85 g/mol, XLogP of 4.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 17036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).