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

C15H13BrO4 — CID 82800711

IUPAC3-bromo-4-(2-ethoxyphenoxy)benzoic acid
SMILESCCOc1ccccc1Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrO4/c1-2-19-13-5-3-4-6-14(13)20-12-8-7-10(15(17)18)9-11(12)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyDTZBRXZSAADBFJ-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.34
Rot. Bonds5

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

3-bromo-4-(2-ethoxyphenoxy)benzoic acid (PubChem CID 82800711) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-4-(2-ethoxyphenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-ethoxyphenoxy)benzoic acid
PubChem CID82800711
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name3-bromo-4-(2-ethoxyphenoxy)benzoic acid
SMILESCCOc1ccccc1Oc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrO4/c1-2-19-13-5-3-4-6-14(13)20-12-8-7-10(15(17)18)9-11(12)16/h3-9H,2H2,1H3,(H,17,18)
InChIKeyDTZBRXZSAADBFJ-UHFFFAOYSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethoxyphenoxy)-3-methylbenzoic acid
CID 62121144
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-[2-(hydroxymethyl)phenoxy]benzoic acid
CID 82801751
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
1-(3-bromo-4-ethoxyphenyl)-2-methylpropan-1-one
CID 104656822
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
3-ethoxy-4-(pyrimidin-2-ylmethoxy)benzoic acid
CID 62700677
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethoxyphenoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-ethoxyphenoxy)benzoic acid (CID 82800711) is 3-bromo-4-(2-ethoxyphenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-ethoxyphenoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-ethoxyphenoxy)benzoic acid is CCOc1ccccc1Oc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-(2-ethoxyphenoxy)benzoic acid?
The InChIKey is DTZBRXZSAADBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-2-19-13-5-3-4-6-14(13)20-12-8-7-10(15(17)18)9-11(12)16/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 3-bromo-4-(2-ethoxyphenoxy)benzoic acid?
3-bromo-4-(2-ethoxyphenoxy)benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethoxyphenoxy)benzoic acid is sourced from PubChem (CID 82800711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).