3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid

C16H13FN2O4 — CID 143556668

IUPAC3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(COC3C=CC(F)=CC3)o2)c1
InChIInChI=1S/C16H13FN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-19-15(23-14)10-2-1-3-11(8-10)16(20)21/h1-6,8,13H,7,9H2,(H,20,21)
InChIKeyWFOOJLGEWDMUBN-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.13
Rot. Bonds5

About 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid

3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 143556668) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID143556668
Molecular FormulaC16H13FN2O4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnc(COC3C=CC(F)=CC3)o2)c1
InChIInChI=1S/C16H13FN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-19-15(23-14)10-2-1-3-11(8-10)16(20)21/h1-6,8,13H,7,9H2,(H,20,21)
InChIKeyWFOOJLGEWDMUBN-UHFFFAOYSA-N
XLogP3.13
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid (CID 143556668) is 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nnc(COC3C=CC(F)=CC3)o2)c1.
What is the InChIKey of 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is WFOOJLGEWDMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c17-12-4-6-13(7-5-12)22-9-14-18-19-15(23-14)10-2-1-3-11(8-10)16(20)21/h1-6,8,13H,7,9H2,(H,20,21).
What are the key properties of 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid?
3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 316.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 143556668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).