4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

C14H16N2O5 — CID 39400194

IUPAC4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCOc1ccc(-c2nnc(CCCC(=O)O)o2)cc1OC
InChIInChI=1S/C14H16N2O5/c1-19-10-7-6-9(8-11(10)20-2)14-16-15-12(21-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyYDAQFWHLPYXTRR-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.16
Rot. Bonds7

About 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid

4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 39400194) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID39400194
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCOc1ccc(-c2nnc(CCCC(=O)O)o2)cc1OC
InChIInChI=1S/C14H16N2O5/c1-19-10-7-6-9(8-11(10)20-2)14-16-15-12(21-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyYDAQFWHLPYXTRR-UHFFFAOYSA-N
XLogP2.16
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
4-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55162479
4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
4-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929386
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432
4-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114822229
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 55684452
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 63186939

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 39400194) is 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is COc1ccc(-c2nnc(CCCC(=O)O)o2)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is YDAQFWHLPYXTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-19-10-7-6-9(8-11(10)20-2)14-16-15-12(21-14)4-3-5-13(17)18/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 39400194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).