5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid

C14H15BrN2O3 — CID 60911711

IUPAC5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H15BrN2O3/c15-11-7-5-10(6-8-11)9-13-17-16-12(20-13)3-1-2-4-14(18)19/h5-8H,1-4,9H2,(H,18,19)
InChIKeyNSPRRJFTDHXLKL-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.22
Rot. Bonds7

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

5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid (PubChem CID 60911711) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
PubChem CID60911711
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nnc(Cc2ccc(Br)cc2)o1
InChIInChI=1S/C14H15BrN2O3/c15-11-7-5-10(6-8-11)9-13-17-16-12(20-13)3-1-2-4-14(18)19/h5-8H,1-4,9H2,(H,18,19)
InChIKeyNSPRRJFTDHXLKL-UHFFFAOYSA-N
XLogP3.22
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 54929889
4-[5-[(3-hydroxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 61399896
4-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 60912310
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570
5-(5-methyl-1,3,4-oxadiazol-2-yl)pentanoic acid
CID 60911040
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
4-[4-(4-bromophenyl)phenyl]butanoic acid
CID 21437969
4-(5-ethyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 60911431
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
4-[5-[(2,5-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanoic acid
CID 62539693

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid?
The IUPAC name of 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid (CID 60911711) is 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid.
What is the SMILES notation for 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid?
The canonical SMILES for 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid is O=C(O)CCCCc1nnc(Cc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid?
The InChIKey is NSPRRJFTDHXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-11-7-5-10(6-8-11)9-13-17-16-12(20-13)3-1-2-4-14(18)19/h5-8H,1-4,9H2,(H,18,19).
What are the key properties of 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid?
5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]pentanoic acid is sourced from PubChem (CID 60911711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).