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

C16H23BrO3 — CID 104673856

IUPAC1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H23BrO3/c1-16(2,3)11-8-10(18-4)6-7-13(11)20-14-9-12(17)15(14)19-5/h6-8,12,14-15H,9H2,1-5H3
InChIKeyRYIUUKPUIJBRAI-UHFFFAOYSA-N
MW343.26 g/mol
LogP3.92
Rot. Bonds4

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

1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene (PubChem CID 104673856) has the molecular formula C16H23BrO3 and a molecular weight of 343.26 g/mol. Its IUPAC name is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
PubChem CID104673856
Molecular FormulaC16H23BrO3
Molecular Weight343.26 g/mol
Exact Mass342.08
IUPAC Name1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H23BrO3/c1-16(2,3)11-8-10(18-4)6-7-13(11)20-14-9-12(17)15(14)19-5/h6-8,12,14-15H,9H2,1-5H3
InChIKeyRYIUUKPUIJBRAI-UHFFFAOYSA-N
XLogP3.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-ethylbenzene
CID 104673759
2-(3-bromo-2-methoxycyclobutyl)oxy-1-tert-butyl-4-methylbenzene
CID 104673972
2-bromo-1-(3-bromo-2-propoxycyclobutyl)oxy-4-methoxybenzene
CID 107943085
2-(3-bromo-2-methoxycyclobutyl)oxy-1-chloro-4-methylbenzene
CID 104673990
3-(2-tert-butyl-4-ethylphenoxy)-2-methoxycyclobutan-1-amine
CID 104674215
1-(3-bromo-2-methoxycyclobutyl)oxy-3,5-difluorobenzene
CID 104674083
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
(2-tert-butyl-4-methoxyphenoxy)-dichlorophosphane
CID 15051117
1-(3-bromo-2-methoxycyclobutyl)oxy-2-phenylbenzene
CID 104673858
3-(2-tert-butylphenoxy)-2-methoxycyclobutan-1-ol
CID 113439648
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
1-(3-bromo-2-methoxycyclobutyl)oxy-2,3-difluorobenzene
CID 104674085

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene?
The IUPAC name of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene (CID 104673856) is 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene.
What is the SMILES notation for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene?
The canonical SMILES for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene is COc1ccc(OC2CC(Br)C2OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene?
The InChIKey is RYIUUKPUIJBRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO3/c1-16(2,3)11-8-10(18-4)6-7-13(11)20-14-9-12(17)15(14)19-5/h6-8,12,14-15H,9H2,1-5H3.
What are the key properties of 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene?
1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene has a molecular weight of 343.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methoxycyclobutyl)oxy-2-tert-butyl-4-methoxybenzene is sourced from PubChem (CID 104673856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).