3,3,7-triphenyl-7H-1,2,4-trioxepine

C22H18O3 — CID 101151117

IUPAC3,3,7-triphenyl-7H-1,2,4-trioxepine
SMILESC1=CC(c2ccccc2)OOC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C22H18O3/c1-4-10-18(11-5-1)21-16-17-23-22(25-24-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,21H
InChIKeyOMQLRIORQKZCOO-UHFFFAOYSA-N
MW330.38 g/mol
LogP5.12
Rot. Bonds3

About 3,3,7-triphenyl-7H-1,2,4-trioxepine

3,3,7-triphenyl-7H-1,2,4-trioxepine (PubChem CID 101151117) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3,3,7-triphenyl-7H-1,2,4-trioxepine.

Molecular Properties

Compound Name3,3,7-triphenyl-7H-1,2,4-trioxepine
PubChem CID101151117
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name3,3,7-triphenyl-7H-1,2,4-trioxepine
SMILESC1=CC(c2ccccc2)OOC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C22H18O3/c1-4-10-18(11-5-1)21-16-17-23-22(25-24-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,21H
InChIKeyOMQLRIORQKZCOO-UHFFFAOYSA-N
XLogP5.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-triphenyl-7H-1,2,4-trioxepine?
The IUPAC name of 3,3,7-triphenyl-7H-1,2,4-trioxepine (CID 101151117) is 3,3,7-triphenyl-7H-1,2,4-trioxepine.
What is the SMILES notation for 3,3,7-triphenyl-7H-1,2,4-trioxepine?
The canonical SMILES for 3,3,7-triphenyl-7H-1,2,4-trioxepine is C1=CC(c2ccccc2)OOC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 3,3,7-triphenyl-7H-1,2,4-trioxepine?
The InChIKey is OMQLRIORQKZCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-4-10-18(11-5-1)21-16-17-23-22(25-24-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,21H.
What are the key properties of 3,3,7-triphenyl-7H-1,2,4-trioxepine?
3,3,7-triphenyl-7H-1,2,4-trioxepine has a molecular weight of 330.38 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-triphenyl-7H-1,2,4-trioxepine is sourced from PubChem (CID 101151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).