3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid

C31H22N4O6 — CID 159299001

IUPAC3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1ccccc1-c1nc(-c2cccc(C(=O)O)c2)no1.O=C(O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C16H12N2O3.C15H10N2O3/c1-10-5-2-3-8-13(10)15-17-14(18-21-15)11-6-4-7-12(9-11)16(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10/h2-9H,1H3,(H,19,20);1-9H,(H,18,19)
InChIKeyLBBYVVNNYMKQAZ-UHFFFAOYSA-N
MW546.54 g/mol
LogP6.51
Rot. Bonds6

About 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid

3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 159299001) has the molecular formula C31H22N4O6 and a molecular weight of 546.54 g/mol. Its IUPAC name is 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
PubChem CID159299001
Molecular FormulaC31H22N4O6
Molecular Weight546.54 g/mol
Exact Mass546.15
IUPAC Name3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
SMILESCc1ccccc1-c1nc(-c2cccc(C(=O)O)c2)no1.O=C(O)c1cccc(-c2noc(-c3ccccc3)n2)c1
InChIInChI=1S/C16H12N2O3.C15H10N2O3/c1-10-5-2-3-8-13(10)15-17-14(18-21-15)11-6-4-7-12(9-11)16(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10/h2-9H,1H3,(H,19,20);1-9H,(H,18,19)
InChIKeyLBBYVVNNYMKQAZ-UHFFFAOYSA-N
XLogP6.51
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 79807411
3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 11357624
sodium;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoate
CID 162252966
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444
3-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11483040
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 91884623
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 2480918
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
5-(2-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867102
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[5-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 63024100

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The IUPAC name of 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 159299001) is 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid.
What is the SMILES notation for 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The canonical SMILES for 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1ccccc1-c1nc(-c2cccc(C(=O)O)c2)no1.O=C(O)c1cccc(-c2noc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid?
The InChIKey is LBBYVVNNYMKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3.C15H10N2O3/c1-10-5-2-3-8-13(10)15-17-14(18-21-15)11-6-4-7-12(9-11)16(19)20;18-15(19)12-8-4-7-11(9-12)13-16-14(20-17-13)10-5-2-1-3-6-10/h2-9H,1H3,(H,19,20);1-9H,(H,18,19).
What are the key properties of 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid?
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 546.54 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 159299001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).