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

C24H16BrNO6 — CID 45105869

IUPAC4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)c(O)c2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C24H16BrNO6/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)16-10-11-17(24(31)32)18(27)12-16/h1-12,20,27-28H,(H,31,32)/b21-19-
InChIKeyALDGQZJKGCOBOM-VZCXRCSSSA-N
MW494.30 g/mol
LogP4.48
Rot. Bonds4

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

4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 45105869) has the molecular formula C24H16BrNO6 and a molecular weight of 494.30 g/mol. Its IUPAC name is 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID45105869
Molecular FormulaC24H16BrNO6
Molecular Weight494.30 g/mol
Exact Mass493.02
IUPAC Name4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C1C(=O)N(c2ccc(C(=O)O)c(O)c2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C24H16BrNO6/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)16-10-11-17(24(31)32)18(27)12-16/h1-12,20,27-28H,(H,31,32)/b21-19-
InChIKeyALDGQZJKGCOBOM-VZCXRCSSSA-N
XLogP4.48
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 54.48
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

(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
5-[(3Z)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 17036859
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
3-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166284
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
ethyl 4-[2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3851348
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59051682

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 45105869) is 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is O=C1C(=O)N(c2ccc(C(=O)O)c(O)c2)C(c2ccc(Br)cc2)/C1=C(/O)c1ccccc1.
What is the InChIKey of 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is ALDGQZJKGCOBOM-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H16BrNO6/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)16-10-11-17(24(31)32)18(27)12-16/h1-12,20,27-28H,(H,31,32)/b21-19-.
What are the key properties of 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 494.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 45105869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).