2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane

C16H15BrO2 — CID 21396152

IUPAC2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane
SMILESCC1(COc2ccc(-c3ccccc3Br)cc2)CO1
InChIInChI=1S/C16H15BrO2/c1-16(11-19-16)10-18-13-8-6-12(7-9-13)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
InChIKeyVZODHHGGMONZCK-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.28
Rot. Bonds4

About 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane

2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane (PubChem CID 21396152) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane
PubChem CID21396152
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane
SMILESCC1(COc2ccc(-c3ccccc3Br)cc2)CO1
InChIInChI=1S/C16H15BrO2/c1-16(11-19-16)10-18-13-8-6-12(7-9-13)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
InChIKeyVZODHHGGMONZCK-UHFFFAOYSA-N
XLogP4.28
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane?
The IUPAC name of 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane (CID 21396152) is 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane.
What is the SMILES notation for 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane?
The canonical SMILES for 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane is CC1(COc2ccc(-c3ccccc3Br)cc2)CO1.
What is the InChIKey of 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane?
The InChIKey is VZODHHGGMONZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-16(11-19-16)10-18-13-8-6-12(7-9-13)14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane?
2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane has a molecular weight of 319.20 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromophenyl)phenoxy]methyl]-2-methyloxirane is sourced from PubChem (CID 21396152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).