2-bromo-4-(2-tert-butylphenoxy)benzoic acid

C17H17BrO3 — CID 107282419

IUPAC2-bromo-4-(2-tert-butylphenoxy)benzoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-17(2,3)13-6-4-5-7-15(13)21-11-8-9-12(16(19)20)14(18)10-11/h4-10H,1-3H3,(H,19,20)
InChIKeyOFPHMTRSIMEKNL-UHFFFAOYSA-N
MW349.22 g/mol
LogP5.24
Rot. Bonds3

About 2-bromo-4-(2-tert-butylphenoxy)benzoic acid

2-bromo-4-(2-tert-butylphenoxy)benzoic acid (PubChem CID 107282419) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-bromo-4-(2-tert-butylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-tert-butylphenoxy)benzoic acid
PubChem CID107282419
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name2-bromo-4-(2-tert-butylphenoxy)benzoic acid
SMILESCC(C)(C)c1ccccc1Oc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C17H17BrO3/c1-17(2,3)13-6-4-5-7-15(13)21-11-8-9-12(16(19)20)14(18)10-11/h4-10H,1-3H3,(H,19,20)
InChIKeyOFPHMTRSIMEKNL-UHFFFAOYSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-methoxyphenoxy)benzoic acid
CID 107282440
2-bromo-4-naphthalen-1-yloxybenzoic acid
CID 107282441
2-bromo-4-naphthalen-2-yloxybenzoic acid
CID 107282443
2-bromo-4-(2,4-dimethylphenoxy)benzoic acid
CID 107282422
2-bromo-4-(2,5-difluorophenoxy)benzoic acid
CID 107282547
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
2-bromo-4-(2-methyl-3-nitrophenoxy)benzoic acid
CID 107282523
2-bromo-4-(2-fluoro-5-methylphenoxy)benzoic acid
CID 107282560
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
2-bromo-4-(2-chloro-5-methylphenoxy)benzoic acid
CID 107282496
methyl 4-(2-tert-butylphenoxy)benzoate
CID 91084435
4-(2-tert-butylphenoxy)pyridine-3-carboxylic acid
CID 81228623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-tert-butylphenoxy)benzoic acid?
The IUPAC name of 2-bromo-4-(2-tert-butylphenoxy)benzoic acid (CID 107282419) is 2-bromo-4-(2-tert-butylphenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-4-(2-tert-butylphenoxy)benzoic acid?
The canonical SMILES for 2-bromo-4-(2-tert-butylphenoxy)benzoic acid is CC(C)(C)c1ccccc1Oc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-tert-butylphenoxy)benzoic acid?
The InChIKey is OFPHMTRSIMEKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-17(2,3)13-6-4-5-7-15(13)21-11-8-9-12(16(19)20)14(18)10-11/h4-10H,1-3H3,(H,19,20).
What are the key properties of 2-bromo-4-(2-tert-butylphenoxy)benzoic acid?
2-bromo-4-(2-tert-butylphenoxy)benzoic acid has a molecular weight of 349.22 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-tert-butylphenoxy)benzoic acid is sourced from PubChem (CID 107282419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).