3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid

C13H12Br2N2O4 — CID 107738711

IUPAC3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCC(C)c1nc(COc2c(Br)cc(C(=O)O)cc2Br)no1
InChIInChI=1S/C13H12Br2N2O4/c1-6(2)12-16-10(17-21-12)5-20-11-8(14)3-7(13(18)19)4-9(11)15/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyVCJQMTZPAWOWJQ-UHFFFAOYSA-N
MW420.06 g/mol
LogP4.00
Rot. Bonds5

About 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid

3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (PubChem CID 107738711) has the molecular formula C13H12Br2N2O4 and a molecular weight of 420.06 g/mol. Its IUPAC name is 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
PubChem CID107738711
Molecular FormulaC13H12Br2N2O4
Molecular Weight420.06 g/mol
Exact Mass417.92
IUPAC Name3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCC(C)c1nc(COc2c(Br)cc(C(=O)O)cc2Br)no1
InChIInChI=1S/C13H12Br2N2O4/c1-6(2)12-16-10(17-21-12)5-20-11-8(14)3-7(13(18)19)4-9(11)15/h3-4,6H,5H2,1-2H3,(H,18,19)
InChIKeyVCJQMTZPAWOWJQ-UHFFFAOYSA-N
XLogP4.00
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.06
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid with MolForge

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Related Compounds

3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 43622544
5-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]pyridine-2-carboxylic acid
CID 79794069
2-chloro-6-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 114320296
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
5-bromo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonamide
CID 82916766
3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 63362112
[3-chloro-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanol
CID 112612706
ethyl 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 63862752
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 61497202

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (CID 107738711) is 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is CC(C)c1nc(COc2c(Br)cc(C(=O)O)cc2Br)no1.
What is the InChIKey of 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The InChIKey is VCJQMTZPAWOWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O4/c1-6(2)12-16-10(17-21-12)5-20-11-8(14)3-7(13(18)19)4-9(11)15/h3-4,6H,5H2,1-2H3,(H,18,19).
What are the key properties of 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid has a molecular weight of 420.06 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 107738711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).