2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

C13H12BrNO5 — CID 114373797

IUPAC2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(OC)ccc2Br)oc1C(=O)O
InChIInChI=1S/C13H12BrNO5/c1-18-6-10-11(13(16)17)20-12(15-10)8-5-7(19-2)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQSULLSMPKNHVLU-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.96
Rot. Bonds5

About 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid

2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373797) has the molecular formula C13H12BrNO5 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373797
Molecular FormulaC13H12BrNO5
Molecular Weight342.15 g/mol
Exact Mass340.99
IUPAC Name2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
SMILESCOCc1nc(-c2cc(OC)ccc2Br)oc1C(=O)O
InChIInChI=1S/C13H12BrNO5/c1-18-6-10-11(13(16)17)20-12(15-10)8-5-7(19-2)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyQSULLSMPKNHVLU-UHFFFAOYSA-N
XLogP2.96
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953853
2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114561293
2-(4-chloro-2,5-difluorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373861
2-(1-benzofuran-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373802
4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373942
4-(methoxymethyl)-2-(5-methyl-2-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373878
2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373828
5-bromo-2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136774563
2-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373845
4-(methoxymethyl)-2-(3-methoxythiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373983
ethyl 5-amino-2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 66007439

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid (CID 114373797) is 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is COCc1nc(-c2cc(OC)ccc2Br)oc1C(=O)O.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is QSULLSMPKNHVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO5/c1-18-6-10-11(13(16)17)20-12(15-10)8-5-7(19-2)3-4-9(8)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid?
2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).