3-bromo-4-(2-cyclobutylethoxy)benzoic acid

C13H15BrO3 — CID 106206434

IUPAC3-bromo-4-(2-cyclobutylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC2CCC2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c14-11-8-10(13(15)16)4-5-12(11)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyZZHHYOGJWDFEKE-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.72
Rot. Bonds5

About 3-bromo-4-(2-cyclobutylethoxy)benzoic acid

3-bromo-4-(2-cyclobutylethoxy)benzoic acid (PubChem CID 106206434) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-bromo-4-(2-cyclobutylethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-cyclobutylethoxy)benzoic acid
PubChem CID106206434
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name3-bromo-4-(2-cyclobutylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCC2CCC2)c(Br)c1
InChIInChI=1S/C13H15BrO3/c14-11-8-10(13(15)16)4-5-12(11)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,16)
InChIKeyZZHHYOGJWDFEKE-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 106202171
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4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid
CID 67076318
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-bromo-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 63051967
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
CID 15943284
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942
4-(2-cyclobutylethoxy)quinazoline-7-carboxylic acid
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4-amino-2-(2-cyclobutylethoxy)benzoic acid
CID 106203435

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-cyclobutylethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-cyclobutylethoxy)benzoic acid (CID 106206434) is 3-bromo-4-(2-cyclobutylethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-cyclobutylethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-cyclobutylethoxy)benzoic acid is O=C(O)c1ccc(OCCC2CCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-cyclobutylethoxy)benzoic acid?
The InChIKey is ZZHHYOGJWDFEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c14-11-8-10(13(15)16)4-5-12(11)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7H2,(H,15,16).
What are the key properties of 3-bromo-4-(2-cyclobutylethoxy)benzoic acid?
3-bromo-4-(2-cyclobutylethoxy)benzoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-cyclobutylethoxy)benzoic acid is sourced from PubChem (CID 106206434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).