3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

C13H12BrNO4 — CID 61391170

IUPAC3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-7-10(8(2)19-15-7)6-18-12-9(13(16)17)4-3-5-11(12)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyUKUYYILTDFYIIW-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.33
Rot. Bonds4

About 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid

3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (PubChem CID 61391170) has the molecular formula C13H12BrNO4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
PubChem CID61391170
Molecular FormulaC13H12BrNO4
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
SMILESCc1noc(C)c1COc1c(Br)cccc1C(=O)O
InChIInChI=1S/C13H12BrNO4/c1-7-10(8(2)19-15-7)6-18-12-9(13(16)17)4-3-5-11(12)14/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyUKUYYILTDFYIIW-UHFFFAOYSA-N
XLogP3.33
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 117054172
3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid
CID 63112767
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-hydroxybenzoic acid
CID 10264729
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-methylbenzoic acid
CID 82165950
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
methyl 4-bromo-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-prop-2-enylbenzoate
CID 100712300
3,5-dichloro-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 16771268
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 61391227
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 16771438
3-bromo-2-(1,3-thiazol-5-ylmethoxy)benzoic acid
CID 112640727
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]thiophene-2-carboxylic acid
CID 63338533
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid (CID 61391170) is 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is Cc1noc(C)c1COc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
The InChIKey is UKUYYILTDFYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4/c1-7-10(8(2)19-15-7)6-18-12-9(13(16)17)4-3-5-11(12)14/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid?
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid has a molecular weight of 326.15 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 61391170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).