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

C18H16N2O5 — CID 135357506

IUPAC4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(Cc3ccc(C(=O)O)cc3)no2)cc1OC
InChIInChI=1S/C18H16N2O5/c1-23-14-8-7-13(10-15(14)24-2)17-19-16(20-25-17)9-11-3-5-12(6-4-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyJRFSJTZWQFOINV-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.04
Rot. Bonds6

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

4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (PubChem CID 135357506) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
PubChem CID135357506
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCOc1ccc(-c2nc(Cc3ccc(C(=O)O)cc3)no2)cc1OC
InChIInChI=1S/C18H16N2O5/c1-23-14-8-7-13(10-15(14)24-2)17-19-16(20-25-17)9-11-3-5-12(6-4-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyJRFSJTZWQFOINV-UHFFFAOYSA-N
XLogP3.04
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (CID 135357506) is 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is COc1ccc(-c2nc(Cc3ccc(C(=O)O)cc3)no2)cc1OC.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The InChIKey is JRFSJTZWQFOINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-14-8-7-13(10-15(14)24-2)17-19-16(20-25-17)9-11-3-5-12(6-4-11)18(21)22/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
4-[[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 3.04, 6 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)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 135357506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).