2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid

C14H17BrO3 — CID 107722332

IUPAC2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid
SMILESCc1cc(OC2(CC(=O)O)CCC2)cc(C)c1Br
InChIInChI=1S/C14H17BrO3/c1-9-6-11(7-10(2)13(9)15)18-14(4-3-5-14)8-12(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKNIAGDVKNNADOB-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.84
Rot. Bonds4

About 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid

2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid (PubChem CID 107722332) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid
PubChem CID107722332
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid
SMILESCc1cc(OC2(CC(=O)O)CCC2)cc(C)c1Br
InChIInChI=1S/C14H17BrO3/c1-9-6-11(7-10(2)13(9)15)18-14(4-3-5-14)8-12(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKNIAGDVKNNADOB-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-Bromo-5-methoxyphenyl)pentanoic acid
CID 361588
(4-Bromo-2-fluoro-3,5-dimethylphenyl) acetate
CID 123811573
4-Bromo-3,5-dimethylphenyl acetate
CID 15184685
(4-Bromo-3,5-dimethylphenyl) 2,2-dimethylpropanoate
CID 134832900
3-(4-Bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid
CID 83134512
2-[1-(4-Bromo-2-fluorophenoxy)cyclobutyl]acetic acid
CID 103272529
2-[1-(4-Bromo-3-fluorophenoxy)cyclobutyl]acetic acid
CID 103272777
2-[(4-Bromo-3-methylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372380
2-[(4-Bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 107726818
3-(4-Bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid
CID 107726819
8-(2-Bromo-5-methoxyphenyl)octanoic acid
CID 377870
3-(2-Bromo-5-methoxyphenyl)propanoic acid
CID 10244281

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid (CID 107722332) is 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid is Cc1cc(OC2(CC(=O)O)CCC2)cc(C)c1Br.
What is the InChIKey of 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid?
The InChIKey is KNIAGDVKNNADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-6-11(7-10(2)13(9)15)18-14(4-3-5-14)8-12(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid?
2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid has a molecular weight of 313.19 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-3,5-dimethylphenoxy)cyclobutyl]acetic acid is sourced from PubChem (CID 107722332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).