3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid

C12H11BrN2O5 — CID 43627104

IUPAC3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1ncon1
InChIInChI=1S/C12H11BrN2O5/c1-2-18-9-4-7(12(16)17)3-8(13)11(9)19-5-10-14-6-20-15-10/h3-4,6H,2,5H2,1H3,(H,16,17)
InChIKeyARMXJHHYEJPDEL-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.51
Rot. Bonds6

About 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid

3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid (PubChem CID 43627104) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
PubChem CID43627104
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCc1ncon1
InChIInChI=1S/C12H11BrN2O5/c1-2-18-9-4-7(12(16)17)3-8(13)11(9)19-5-10-14-6-20-15-10/h3-4,6H,2,5H2,1H3,(H,16,17)
InChIKeyARMXJHHYEJPDEL-UHFFFAOYSA-N
XLogP2.51
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-ethoxy-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
CID 43627107
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 43622544
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 107738711
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid (CID 43627104) is 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCc1ncon1.
What is the InChIKey of 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid?
The InChIKey is ARMXJHHYEJPDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c1-2-18-9-4-7(12(16)17)3-8(13)11(9)19-5-10-14-6-20-15-10/h3-4,6H,2,5H2,1H3,(H,16,17).
What are the key properties of 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid?
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid has a molecular weight of 343.13 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid is sourced from PubChem (CID 43627104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).