4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

C18H13N3O4 — CID 121432507

IUPAC4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12
InChIInChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyVKSMQHIHCUMOQU-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.86
Rot. Bonds3

About 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 121432507) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID121432507
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12
InChIInChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23)
InChIKeyVKSMQHIHCUMOQU-UHFFFAOYSA-N
XLogP3.86
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 121432507) is 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)nc12.
What is the InChIKey of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is VKSMQHIHCUMOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-9-3-4-10(2)14-13(9)19-16(24-14)17-20-15(21-25-17)11-5-7-12(8-6-11)18(22)23/h3-8H,1-2H3,(H,22,23).
What are the key properties of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 335.32 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 121432507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).