3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid

C16H18N2O3 — CID 65390325

IUPAC3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CCCCCC3)no2)c1
InChIInChI=1S/C16H18N2O3/c19-16(20)13-9-5-8-12(10-13)15-17-14(18-21-15)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H,19,20)
InChIKeyPLJQVTIXENTAGH-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.87
Rot. Bonds3

About 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid

3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid (PubChem CID 65390325) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
PubChem CID65390325
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CCCCCC3)no2)c1
InChIInChI=1S/C16H18N2O3/c19-16(20)13-9-5-8-12(10-13)15-17-14(18-21-15)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H,19,20)
InChIKeyPLJQVTIXENTAGH-UHFFFAOYSA-N
XLogP3.87
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ataluren
CID 11219835
Methyl 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoate
CID 11208732
3-Cyclohexyl-5-phenyl-1,2,4-oxadiazole
CID 876263
AC3056
CID 53429625
4-(5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl)benzoic acid
CID 10491405
Ethanaminium, 2-amino-N-(2-aminoethyl)-N-(2-hydroxyethyl)-N-methyl-, N,N'-bis(hydrogenated tallow acyl) derivs., chlorides
CID 24229498
3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
3-[5-(3-Chlorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11438055
4-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoic acid
CID 16748678
ethyl 3-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoate
CID 16748681
3-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoic acid
CID 16748784
4-[5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747338

Frequently Asked Questions

What is the IUPAC name of 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The IUPAC name of 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid (CID 65390325) is 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the SMILES notation for 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The canonical SMILES for 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid is O=C(O)c1cccc(-c2nc(C3CCCCCC3)no2)c1.
What is the InChIKey of 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The InChIKey is PLJQVTIXENTAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(20)13-9-5-8-12(10-13)15-17-14(18-21-15)11-6-3-1-2-4-7-11/h5,8-11H,1-4,6-7H2,(H,19,20).
What are the key properties of 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid?
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)benzoic acid is sourced from PubChem (CID 65390325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).