3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid

C15H13BrO4 — CID 63050259

IUPAC3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO4/c16-12-8-11(15(18)19)6-7-14(12)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,18,19)
InChIKeyIBGSCCPWSJLZAF-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.26
Rot. Bonds5

About 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid

3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid (PubChem CID 63050259) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
PubChem CID63050259
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Name3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC(O)c2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO4/c16-12-8-11(15(18)19)6-7-14(12)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,18,19)
InChIKeyIBGSCCPWSJLZAF-UHFFFAOYSA-N
XLogP3.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 107689805
2-(4-bromo-2-chlorophenoxy)-1-phenylethanol
CID 60725947
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
CID 82801750
3-bromo-4-(3-cyclopentyl-2-hydroxypropoxy)benzoic acid
CID 103158705
3-bromo-4-[2-(2-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854181
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
1-(4-aminophenyl)-2-(2,4-dibromophenoxy)ethanol
CID 64718642

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid (CID 63050259) is 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid is O=C(O)c1ccc(OCC(O)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid?
The InChIKey is IBGSCCPWSJLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO4/c16-12-8-11(15(18)19)6-7-14(12)20-9-13(17)10-4-2-1-3-5-10/h1-8,13,17H,9H2,(H,18,19).
What are the key properties of 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid?
3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid is sourced from PubChem (CID 63050259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).