5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

C14H15BrN2O4 — CID 61033704

IUPAC5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCOc1ccc(-c2nnc(CCCCC(=O)O)o2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-20-11-7-6-9(8-10(11)15)14-17-16-12(21-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyPIMQXNCVWRNCRS-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.31
Rot. Bonds7

About 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid

5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 61033704) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID61033704
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESCOc1ccc(-c2nnc(CCCCC(=O)O)o2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-20-11-7-6-9(8-10(11)15)14-17-16-12(21-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19)
InChIKeyPIMQXNCVWRNCRS-UHFFFAOYSA-N
XLogP3.31
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39400194
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
2-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 62163085
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
methyl 5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619105
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 114822230
2-bromo-5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazole
CID 114771100
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 61033704) is 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is COc1ccc(-c2nnc(CCCCC(=O)O)o2)cc1Br.
What is the InChIKey of 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is PIMQXNCVWRNCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-20-11-7-6-9(8-10(11)15)14-17-16-12(21-14)4-2-3-5-13(18)19/h6-8H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 355.19 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 61033704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).