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

C19H18N2O3 — CID 126762897

IUPAC3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)cc(-c2nnc(-c3ccc(C(C)C)cc3)o2)c1
InChIInChI=1S/C19H18N2O3/c1-11(2)13-4-6-14(7-5-13)17-20-21-18(24-17)15-8-12(3)9-16(10-15)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyLWVRDKVJNUZKJQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.53
Rot. Bonds4

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

3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 126762897) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID126762897
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)cc(-c2nnc(-c3ccc(C(C)C)cc3)o2)c1
InChIInChI=1S/C19H18N2O3/c1-11(2)13-4-6-14(7-5-13)17-20-21-18(24-17)15-8-12(3)9-16(10-15)19(22)23/h4-11H,1-3H3,(H,22,23)
InChIKeyLWVRDKVJNUZKJQ-UHFFFAOYSA-N
XLogP4.53
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 126762897) is 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is Cc1cc(C(=O)O)cc(-c2nnc(-c3ccc(C(C)C)cc3)o2)c1.
What is the InChIKey of 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is LWVRDKVJNUZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-11(2)13-4-6-14(7-5-13)17-20-21-18(24-17)15-8-12(3)9-16(10-15)19(22)23/h4-11H,1-3H3,(H,22,23).
What are the key properties of 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 126762897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).