2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid

C15H10BrNO4 — CID 115370381

IUPAC2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1cc(Br)ccc1-c1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C15H10BrNO4/c1-20-12-7-8(16)5-6-9(12)14-17-11-4-2-3-10(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyIHFFXJXDCOEMQZ-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.96
Rot. Bonds3

About 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid

2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 115370381) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID115370381
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1cc(Br)ccc1-c1nc2cccc(C(=O)O)c2o1
InChIInChI=1S/C15H10BrNO4/c1-20-12-7-8(16)5-6-9(12)14-17-11-4-2-3-10(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyIHFFXJXDCOEMQZ-UHFFFAOYSA-N
XLogP3.96
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81334050
2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81332827
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842557
2-(4-bromo-2-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 115370044
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81479408
2-(3-bromo-5-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 107944004
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
4-(7-chloro-1,3-benzoxazol-2-yl)-3-methoxyaniline
CID 107209324
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
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid (CID 115370381) is 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid is COc1cc(Br)ccc1-c1nc2cccc(C(=O)O)c2o1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is IHFFXJXDCOEMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c1-20-12-7-8(16)5-6-9(12)14-17-11-4-2-3-10(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 348.15 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 115370381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).