3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C15H16N2O7 — CID 42647390

About 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 42647390) has the molecular formula C15H16N2O7 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• PubChem CID: 42647390
• Molecular Formula: C15H16N2O7
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.10
• IUPAC Name: 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• SMILES: COc1cc(Cc2noc(CCC(=O)O)n2)c(OC)c2c1OCO2
• InChI: InChI=1S/C15H16N2O7/c1-20-9-5-8(13(21-2)15-14(9)22-7-23-15)6-10-16-11(24-17-10)3-4-12(18)19/h5H,3-4,6-7H2,1-2H3,(H,18,19)
• InChIKey: IMVKFPFKKLJNDB-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.30
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 42647390) is 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is COc1cc(Cc2noc(CCC(=O)O)n2)c(OC)c2c1OCO2.

What is the InChIKey of 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The InChIKey is IMVKFPFKKLJNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O7/c1-20-9-5-8(13(21-2)15-14(9)22-7-23-15)6-10-16-11(24-17-10)3-4-12(18)19/h5H,3-4,6-7H2,1-2H3,(H,18,19).

What are the key properties of 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 336.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 42647390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).