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

C16H20N2O3 — CID 82990594

IUPAC2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCC(CCC)c1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C16H20N2O3/c1-3-7-11(8-4-2)14-17-18-15(21-14)12-9-5-6-10-13(12)16(19)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyLMOVMGBUUPHGRX-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.12
Rot. Bonds7

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

2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid (PubChem CID 82990594) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
PubChem CID82990594
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESCCCC(CCC)c1nnc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C16H20N2O3/c1-3-7-11(8-4-2)14-17-18-15(21-14)12-9-5-6-10-13(12)16(19)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyLMOVMGBUUPHGRX-UHFFFAOYSA-N
XLogP4.12
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The IUPAC name of 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid (CID 82990594) is 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The canonical SMILES for 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid is CCCC(CCC)c1nnc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
The InChIKey is LMOVMGBUUPHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-7-11(8-4-2)14-17-18-15(21-14)12-9-5-6-10-13(12)16(19)20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid?
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid has a molecular weight of 288.35 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid is sourced from PubChem (CID 82990594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).