(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate

C23H20O3 — CID 87642475

IUPAC(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C23H20O3/c1-3-17(2)23(24)26-25-22-20(18-11-6-4-7-12-18)15-10-16-21(22)19-13-8-5-9-14-19/h4-16H,2-3H2,1H3
InChIKeyTZADTEWJLNAQSL-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.82
Rot. Bonds6

About (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate

(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate (PubChem CID 87642475) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate.

Molecular Properties

Compound Name(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate
PubChem CID87642475
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate
SMILESC=C(CC)C(=O)OOc1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C23H20O3/c1-3-17(2)23(24)26-25-22-20(18-11-6-4-7-12-18)15-10-16-21(22)19-13-8-5-9-14-19/h4-16H,2-3H2,1H3
InChIKeyTZADTEWJLNAQSL-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate?
The IUPAC name of (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate (CID 87642475) is (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate.
What is the SMILES notation for (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate?
The canonical SMILES for (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate is C=C(CC)C(=O)OOc1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate?
The InChIKey is TZADTEWJLNAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-3-17(2)23(24)26-25-22-20(18-11-6-4-7-12-18)15-10-16-21(22)19-13-8-5-9-14-19/h4-16H,2-3H2,1H3.
What are the key properties of (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate?
(2,6-diphenylphenyl) 2-methylidenebutaneperoxoate has a molecular weight of 344.41 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diphenylphenyl) 2-methylidenebutaneperoxoate is sourced from PubChem (CID 87642475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).