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

C15H10BrNO4 — CID 81334050

IUPAC2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1ccc(-c2nc3cccc(C(=O)O)c3o2)cc1Br
InChIInChI=1S/C15H10BrNO4/c1-20-12-6-5-8(7-10(12)16)14-17-11-4-2-3-9(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyXKWLULJQCPESIK-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.96
Rot. Bonds3

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

2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81334050) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID81334050
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
SMILESCOc1ccc(-c2nc3cccc(C(=O)O)c3o2)cc1Br
InChIInChI=1S/C15H10BrNO4/c1-20-12-6-5-8(7-10(12)16)14-17-11-4-2-3-9(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19)
InChIKeyXKWLULJQCPESIK-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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid (CID 81334050) is 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid is COc1ccc(-c2nc3cccc(C(=O)O)c3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is XKWLULJQCPESIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c1-20-12-6-5-8(7-10(12)16)14-17-11-4-2-3-9(15(18)19)13(11)21-14/h2-7H,1H3,(H,18,19).
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid?
2-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81334050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).