3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid

C14H16N2O3 — CID 82132778

IUPAC3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2nnc(CC(C)C(=O)O)o2)cc1
InChIInChI=1S/C14H16N2O3/c1-3-10-4-6-11(7-5-10)13-16-15-12(19-13)8-9(2)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyALKROQZMOHIKLR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.56
Rot. Bonds5

About 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid

3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid (PubChem CID 82132778) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
PubChem CID82132778
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
SMILESCCc1ccc(-c2nnc(CC(C)C(=O)O)o2)cc1
InChIInChI=1S/C14H16N2O3/c1-3-10-4-6-11(7-5-10)13-16-15-12(19-13)8-9(2)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18)
InChIKeyALKROQZMOHIKLR-UHFFFAOYSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82135343
2-methyl-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82125911
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 62164161
1-(4-ethylphenyl)-3-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]urea
CID 50827438
2-methyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid
CID 82125128
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
1-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-2-amine
CID 84671547
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
3-[5-(4-propylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
CID 94692581
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044206
N-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 30527770
4-ethyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 110653733

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid (CID 82132778) is 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid is CCc1ccc(-c2nnc(CC(C)C(=O)O)o2)cc1.
What is the InChIKey of 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
The InChIKey is ALKROQZMOHIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-10-4-6-11(7-5-10)13-16-15-12(19-13)8-9(2)14(17)18/h4-7,9H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid?
3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 82132778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).