2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid

C16H15BrO4 — CID 114888627

IUPAC2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid
SMILESCOCCc1ccc(Oc2cccc(Br)c2C(=O)O)cc1
InChIInChI=1S/C16H15BrO4/c1-20-10-9-11-5-7-12(8-6-11)21-14-4-2-3-13(17)15(14)16(18)19/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySHEXFNGEMMDQFB-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.13
Rot. Bonds6

About 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid

2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid (PubChem CID 114888627) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid
PubChem CID114888627
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid
SMILESCOCCc1ccc(Oc2cccc(Br)c2C(=O)O)cc1
InChIInChI=1S/C16H15BrO4/c1-20-10-9-11-5-7-12(8-6-11)21-14-4-2-3-13(17)15(14)16(18)19/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySHEXFNGEMMDQFB-UHFFFAOYSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
1-(2-methoxyethyl)-4-[3-(4-phenoxyphenoxy)phenoxy]benzene
CID 145141271
2-bromo-6-(4-butylphenoxy)benzenecarbothioamide
CID 114882979
2-bromo-6-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 114888730
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-bromo-6-(4-ethylphenoxy)benzenecarbothioamide
CID 114882842
(1S)-1-[3-bromo-4-[4-(2-methoxyethyl)phenoxy]phenyl]ethanol
CID 78938718
1-[5-fluoro-2-[4-(2-methoxyethyl)phenoxy]phenyl]ethanone
CID 43244939
2-bromo-6-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 114888731
2-bromo-6-(2-ethoxyethoxy)benzoic acid
CID 114888580
2-bromo-6-[4-(2-hydroxyethyl)phenoxy]benzenecarboximidamide
CID 107708988
4-[4-(2-methoxyethyl)phenoxy]thiophene-2-carboxylic acid
CID 113404027

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid?
The IUPAC name of 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid (CID 114888627) is 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid is COCCc1ccc(Oc2cccc(Br)c2C(=O)O)cc1.
What is the InChIKey of 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid?
The InChIKey is SHEXFNGEMMDQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-20-10-9-11-5-7-12(8-6-11)21-14-4-2-3-13(17)15(14)16(18)19/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid?
2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid has a molecular weight of 351.20 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid is sourced from PubChem (CID 114888627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).