4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid

C24H19NO6 — CID 142926557

IUPAC4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid
SMILESO=C(O)c1ccc(C(OON2C(=O)CCC2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO6/c26-21-15-16-22(27)25(21)31-30-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(28)29/h1-14H,15-16H2,(H,28,29)
InChIKeyTWYSKYCFSXQXNA-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.69
Rot. Bonds7

About 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid

4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid (PubChem CID 142926557) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid
PubChem CID142926557
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid
SMILESO=C(O)c1ccc(C(OON2C(=O)CCC2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO6/c26-21-15-16-22(27)25(21)31-30-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(28)29/h1-14H,15-16H2,(H,28,29)
InChIKeyTWYSKYCFSXQXNA-UHFFFAOYSA-N
XLogP3.69
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid?
The IUPAC name of 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid (CID 142926557) is 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid?
The canonical SMILES for 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid is O=C(O)c1ccc(C(OON2C(=O)CCC2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid?
The InChIKey is TWYSKYCFSXQXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c26-21-15-16-22(27)25(21)31-30-24(18-7-3-1-4-8-18,19-9-5-2-6-10-19)20-13-11-17(12-14-20)23(28)29/h1-14H,15-16H2,(H,28,29).
What are the key properties of 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid?
4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid has a molecular weight of 417.42 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dioxopyrrolidin-1-yl)peroxy-diphenylmethyl]benzoic acid is sourced from PubChem (CID 142926557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).