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

C12H11BrN2O5 — CID 43622544

IUPAC3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCc1noc(C)n1
InChIInChI=1S/C12H11BrN2O5/c1-6-14-10(15-20-6)5-19-11-8(13)3-7(12(16)17)4-9(11)18-2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyLQSRPVILXYBTPG-UHFFFAOYSA-N
MW343.13 g/mol
LogP2.43
Rot. Bonds5

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

3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (PubChem CID 43622544) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
PubChem CID43622544
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
SMILESCOc1cc(C(=O)O)cc(Br)c1OCc1noc(C)n1
InChIInChI=1S/C12H11BrN2O5/c1-6-14-10(15-20-6)5-19-11-8(13)3-7(12(16)17)4-9(11)18-2/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyLQSRPVILXYBTPG-UHFFFAOYSA-N
XLogP2.43
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dibromo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 107738711
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-5-ethoxy-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
CID 43627107
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320135
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104
2,2-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3H-1-benzofuran-6-carboxylic acid
CID 67482810
2-[3,5-dibromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107739575
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
4-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid
CID 61379514
3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)benzoic acid
CID 43622570
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-sulfamoylbenzoic acid
CID 82913263

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The IUPAC name of 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid (CID 43622544) is 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is COc1cc(C(=O)O)cc(Br)c1OCc1noc(C)n1.
What is the InChIKey of 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
The InChIKey is LQSRPVILXYBTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c1-6-14-10(15-20-6)5-19-11-8(13)3-7(12(16)17)4-9(11)18-2/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid?
3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid has a molecular weight of 343.13 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoic acid is sourced from PubChem (CID 43622544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).