3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid

C22H26B2O8 — CID 123282208

IUPAC3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1B(O)OOC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H26B2O8/c1-13-7-9-15(19(25)26)11-17(13)23(28)32-29-20(27)16-10-8-14(2)18(12-16)24-30-21(3,4)22(5,6)31-24/h7-12,28H,1-6H3,(H,25,26)
InChIKeyCZJHECDCQNXNHU-UHFFFAOYSA-N
MW440.07 g/mol
LogP1.78
Rot. Bonds6

About 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid

3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid (PubChem CID 123282208) has the molecular formula C22H26B2O8 and a molecular weight of 440.07 g/mol. Its IUPAC name is 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid
PubChem CID123282208
Molecular FormulaC22H26B2O8
Molecular Weight440.07 g/mol
Exact Mass440.18
IUPAC Name3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1B(O)OOC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C22H26B2O8/c1-13-7-9-15(19(25)26)11-17(13)23(28)32-29-20(27)16-10-8-14(2)18(12-16)24-30-21(3,4)22(5,6)31-24/h7-12,28H,1-6H3,(H,25,26)
InChIKeyCZJHECDCQNXNHU-UHFFFAOYSA-N
XLogP1.78
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.07
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Biphenyl)-4,4'-dicarboxylic acid
CID 13084
AC55649
CID 1714884
Bis(4-methylbenzoyl) peroxide
CID 123091
4-Pentyl-4'-biphenylcarboxylic Acid
CID 2063335
4-(4-Heptylphenyl)benzoic Acid
CID 3086355
4-(4-Hexylphenyl)benzoic Acid
CID 13554588
4-(2-Benzoylvinyl)benzoic acid
CID 5981188
4-(4-Ethylphenyl)benzoic acid
CID 521801
4-(4-Propylphenyl)benzoic Acid
CID 522891
4-(4-tert-Butylphenyl)benzoic Acid
CID 541479
4'-Methyl-4-biphenylcarboxylic acid
CID 2063421
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 2734653

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid?
The IUPAC name of 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid (CID 123282208) is 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1B(O)OOC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid?
The InChIKey is CZJHECDCQNXNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26B2O8/c1-13-7-9-15(19(25)26)11-17(13)23(28)32-29-20(27)16-10-8-14(2)18(12-16)24-30-21(3,4)22(5,6)31-24/h7-12,28H,1-6H3,(H,25,26).
What are the key properties of 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid?
3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid has a molecular weight of 440.07 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]peroxyboranyl]-4-methylbenzoic acid is sourced from PubChem (CID 123282208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).