4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid

C12H7BrClNO3 — CID 104779128

IUPAC4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccncc2Br)c(Cl)c1
InChIInChI=1S/C12H7BrClNO3/c13-8-6-15-4-3-10(8)18-11-2-1-7(12(16)17)5-9(11)14/h1-6H,(H,16,17)
InChIKeyACWJIUXBQADEOJ-UHFFFAOYSA-N
MW328.55 g/mol
LogP3.99
Rot. Bonds3

About 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid

4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid (PubChem CID 104779128) has the molecular formula C12H7BrClNO3 and a molecular weight of 328.55 g/mol. Its IUPAC name is 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
PubChem CID104779128
Molecular FormulaC12H7BrClNO3
Molecular Weight328.55 g/mol
Exact Mass326.93
IUPAC Name4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccncc2Br)c(Cl)c1
InChIInChI=1S/C12H7BrClNO3/c13-8-6-15-4-3-10(8)18-11-2-1-7(12(16)17)5-9(11)14/h1-6H,(H,16,17)
InChIKeyACWJIUXBQADEOJ-UHFFFAOYSA-N
XLogP3.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
CID 113452226
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
4-[(3-bromo-2-pyridinyl)oxy]-3-chlorobenzoic acid
CID 61396283
5-bromo-2-[(3-chloro-4-pyridinyl)oxy]benzoic acid
CID 113434920
4-[(3-bromo-4-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
CID 104778965
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
3-chloro-4-pyridin-2-yloxybenzoic acid
CID 59625693
4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
CID 107724901
3-chloro-4-[(3,5-difluoro-2-pyridinyl)oxy]benzoic acid
CID 112676365
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943
1-(3-chloro-4-pyridin-3-yloxyphenyl)ethanone
CID 55130531

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid?
The IUPAC name of 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid (CID 104779128) is 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid?
The canonical SMILES for 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid is O=C(O)c1ccc(Oc2ccncc2Br)c(Cl)c1.
What is the InChIKey of 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid?
The InChIKey is ACWJIUXBQADEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClNO3/c13-8-6-15-4-3-10(8)18-11-2-1-7(12(16)17)5-9(11)14/h1-6H,(H,16,17).
What are the key properties of 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid?
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid has a molecular weight of 328.55 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid is sourced from PubChem (CID 104779128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).