2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid

C14H7BrClNO3 — CID 107944004

IUPAC2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3cc(Cl)cc(Br)c3)oc12
InChIInChI=1S/C14H7BrClNO3/c15-8-4-7(5-9(16)6-8)13-17-11-3-1-2-10(14(18)19)12(11)20-13/h1-6H,(H,18,19)
InChIKeyHJYIGZBJGMMHCE-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.61
Rot. Bonds2

About 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid

2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 107944004) has the molecular formula C14H7BrClNO3 and a molecular weight of 352.57 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID107944004
Molecular FormulaC14H7BrClNO3
Molecular Weight352.57 g/mol
Exact Mass350.93
IUPAC Name2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(-c3cc(Cl)cc(Br)c3)oc12
InChIInChI=1S/C14H7BrClNO3/c15-8-4-7(5-9(16)6-8)13-17-11-3-1-2-10(14(18)19)12(11)20-13/h1-6H,(H,18,19)
InChIKeyHJYIGZBJGMMHCE-UHFFFAOYSA-N
XLogP4.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81334050
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
2-(3-bromo-5-chlorophenyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107942103
2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 115370381
5-bromo-2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-7-amine
CID 107939138
2-(3-bromo-2-pyridinyl)-1,3-benzoxazole-7-carboxylic acid
CID 107526450
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647
2-(3-bromo-5-chlorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylic acid
CID 107942093
2-(3-bromo-5-chlorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 107942088
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81332827

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid (CID 107944004) is 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(-c3cc(Cl)cc(Br)c3)oc12.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is HJYIGZBJGMMHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClNO3/c15-8-4-7(5-9(16)6-8)13-17-11-3-1-2-10(14(18)19)12(11)20-13/h1-6H,(H,18,19).
What are the key properties of 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid?
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 352.57 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 107944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).