2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C18H16FN3O4 — CID 143784058

IUPAC2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cnc1OC(C)C
InChIInChI=1S/C18H16FN3O4/c1-9(2)25-16-10(3)6-12(8-20-16)17-21-15(22-26-17)11-4-5-13(18(23)24)14(19)7-11/h4-9H,1-3H3,(H,23,24)
InChIKeyDSSKBNRYDDCYBA-UHFFFAOYSA-N
MW357.34 g/mol
LogP3.73
Rot. Bonds5

About 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 143784058) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID143784058
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cnc1OC(C)C
InChIInChI=1S/C18H16FN3O4/c1-9(2)25-16-10(3)6-12(8-20-16)17-21-15(22-26-17)11-4-5-13(18(23)24)14(19)7-11/h4-9H,1-3H3,(H,23,24)
InChIKeyDSSKBNRYDDCYBA-UHFFFAOYSA-N
XLogP3.73
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 143784058) is 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid is Cc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cnc1OC(C)C.
What is the InChIKey of 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is DSSKBNRYDDCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-9(2)25-16-10(3)6-12(8-20-16)17-21-15(22-26-17)11-4-5-13(18(23)24)14(19)7-11/h4-9H,1-3H3,(H,23,24).
What are the key properties of 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid?
2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 357.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(5-methyl-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 143784058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).