3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid

C14H12BrNO3 — CID 63052810

IUPAC3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCc2ccccn2)c(Br)c1
InChIInChI=1S/C14H12BrNO3/c15-12-9-10(14(17)18)4-5-13(12)19-8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8H2,(H,17,18)
InChIKeyAMUVWEWOMKKEGY-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.16
Rot. Bonds5

About 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid

3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid (PubChem CID 63052810) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
PubChem CID63052810
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCCc2ccccn2)c(Br)c1
InChIInChI=1S/C14H12BrNO3/c15-12-9-10(14(17)18)4-5-13(12)19-8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8H2,(H,17,18)
InChIKeyAMUVWEWOMKKEGY-UHFFFAOYSA-N
XLogP3.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 29006324
3-bromo-4-(2-pyridin-2-ylethoxy)benzenesulfonamide
CID 82921694
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]pyridine
CID 55148109
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 82800570
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-(2-pyridin-2-ylethoxymethyl)benzoic acid
CID 29006188
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
3-chloro-4-(2-pyridin-2-ylethoxy)benzenecarbothioamide
CID 61389061
2-[(2-bromo-4-tert-butylphenoxy)methyl]pyridine
CID 170931613
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid (CID 63052810) is 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid is O=C(O)c1ccc(OCCc2ccccn2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid?
The InChIKey is AMUVWEWOMKKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c15-12-9-10(14(17)18)4-5-13(12)19-8-6-11-3-1-2-7-16-11/h1-5,7,9H,6,8H2,(H,17,18).
What are the key properties of 3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid?
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 3.16, 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-pyridin-2-ylethoxy)benzoic acid is sourced from PubChem (CID 63052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).