1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene

C17H17BrO2 — CID 104673858

IUPAC1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
SMILESCOC1C(Br)CC1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-19-17-14(18)11-16(17)20-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3
InChIKeyJBHZJEOZSKVDLL-UHFFFAOYSA-N
MW333.23 g/mol
LogP4.28
Rot. Bonds4

About 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene

1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene (PubChem CID 104673858) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
PubChem CID104673858
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
SMILESCOC1C(Br)CC1Oc1ccccc1-c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-19-17-14(18)11-16(17)20-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3
InChIKeyJBHZJEOZSKVDLL-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene?
The IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene (CID 104673858) is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene?
The canonical SMILES for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene is COC1C(Br)CC1Oc1ccccc1-c1ccccc1.
What is the InChIKey of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene?
The InChIKey is JBHZJEOZSKVDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-19-17-14(18)11-16(17)20-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-10,14,16-17H,11H2,1H3.
What are the key properties of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene?
1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene has a molecular weight of 333.23 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 1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene is sourced from PubChem (CID 104673858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).