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

C18H12FN3O4 — CID 121414308

IUPAC4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)nc12
InChIInChI=1S/C18H12FN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)10-5-6-11(18(23)24)12(19)7-10/h3-7H,1-2H3,(H,23,24)
InChIKeyLWQXMSDLUSAGTL-UHFFFAOYSA-N
MW353.31 g/mol
LogP4.00
Rot. Bonds3

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

4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 121414308) has the molecular formula C18H12FN3O4 and a molecular weight of 353.31 g/mol. Its IUPAC name is 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID121414308
Molecular FormulaC18H12FN3O4
Molecular Weight353.31 g/mol
Exact Mass353.08
IUPAC Name4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)nc12
InChIInChI=1S/C18H12FN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)10-5-6-11(18(23)24)12(19)7-10/h3-7H,1-2H3,(H,23,24)
InChIKeyLWQXMSDLUSAGTL-UHFFFAOYSA-N
XLogP4.00
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 54.00
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]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 121414308) is 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)c(F)c4)no3)nc12.
What is the InChIKey of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is LWQXMSDLUSAGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O4/c1-8-3-4-9(2)14-13(8)20-16(25-14)17-21-15(22-26-17)10-5-6-11(18(23)24)12(19)7-10/h3-7H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-(4,7-dimethyl-1,3-benzoxazol-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 353.31 g/mol, XLogP of 4.00, 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]-2-fluorobenzoic acid is sourced from PubChem (CID 121414308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).