1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene

C17H25BrO2 — CID 104673759

IUPAC1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
SMILESCCc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1
InChIInChI=1S/C17H25BrO2/c1-6-11-7-8-14(12(9-11)17(2,3)4)20-15-10-13(18)16(15)19-5/h7-9,13,15-16H,6,10H2,1-5H3
InChIKeyZHLRRMTTWXWXSO-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.48
Rot. Bonds4

About 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene

1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene (PubChem CID 104673759) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
PubChem CID104673759
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
SMILESCCc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1
InChIInChI=1S/C17H25BrO2/c1-6-11-7-8-14(12(9-11)17(2,3)4)20-15-10-13(18)16(15)19-5/h7-9,13,15-16H,6,10H2,1-5H3
InChIKeyZHLRRMTTWXWXSO-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-tert-butyl-4-ethylphenoxy)-2-methoxycyclobutan-1-amine
CID 104674215
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
CID 104673856
2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
CID 104673972
(2-tert-butyl-4-ethylphenoxy)methyl-trifluoroboranuide
CID 63701534
2-(2-tert-butyl-4-ethylphenoxy)-1-cyclopropylethanol
CID 63907234
1-(3-bromo-2-methoxycyclobutyl)oxy-2,3-difluorobenzene
CID 104674085
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
1-(3-chloro-2-methoxycyclobutyl)oxy-4-ethyl-2-nitrobenzene
CID 104674118
3-(2-tert-butyl-4-methylphenoxy)-2-propoxycyclobutan-1-amine
CID 107943305
1-tert-butyl-2-(3-chloro-2-methoxycyclobutyl)oxybenzene
CID 113439682
2-(2-tert-butyl-4-ethylphenoxy)-1-cyclopentylethanamine
CID 104748287
2-[4-[2-(2-tert-butyl-4-ethylphenoxy)ethoxy]-3-methoxyphenyl]ethanamine
CID 20984719

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene?
The IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene (CID 104673759) is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene?
The canonical SMILES for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene is CCc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene?
The InChIKey is ZHLRRMTTWXWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-6-11-7-8-14(12(9-11)17(2,3)4)20-15-10-13(18)16(15)19-5/h7-9,13,15-16H,6,10H2,1-5H3.
What are the key properties of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene?
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene has a molecular weight of 341.29 g/mol, XLogP of 4.48, 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-tert-butyl-4-ethylbenzene is sourced from PubChem (CID 104673759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).