[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate

C15H10FNO3 — CID 39347721

IUPAC[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1
InChIInChI=1S/C15H10FNO3/c1-9(18)19-12-6-7-13-14(8-12)20-17-15(13)10-2-4-11(16)5-3-10/h2-8H,1H3
InChIKeyWOANUIOOANORLD-UHFFFAOYSA-N
MW271.25 g/mol
LogP3.56
Rot. Bonds2

About [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate

[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate (PubChem CID 39347721) has the molecular formula C15H10FNO3 and a molecular weight of 271.25 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate
PubChem CID39347721
Molecular FormulaC15H10FNO3
Molecular Weight271.25 g/mol
Exact Mass271.06
IUPAC Name[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate
SMILESCC(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1
InChIInChI=1S/C15H10FNO3/c1-9(18)19-12-6-7-13-14(8-12)20-17-15(13)10-2-4-11(16)5-3-10/h2-8H,1H3
InChIKeyWOANUIOOANORLD-UHFFFAOYSA-N
XLogP3.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(6-Hydroxy-benzo[D]isoxazol-3-YL)benzene-1,3-diol
CID 5287464
2-[(1S)-5-{3-[(3-methyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9910188
2-[(1S)-5-{3-[(3,7-dimethyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776381
2-[(1S)-5-{3-[(3-methyl-1,2-benzoxazol-6-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776382
3-(2-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135474202
3-(4-Hydroxy-phenyl)-benzo[d]isoxazol-6-ol
CID 135526958
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
Brocrinat
CID 51603

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate?
The IUPAC name of [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate (CID 39347721) is [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate is CC(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate?
The InChIKey is WOANUIOOANORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3/c1-9(18)19-12-6-7-13-14(8-12)20-17-15(13)10-2-4-11(16)5-3-10/h2-8H,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate?
[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate has a molecular weight of 271.25 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2-benzoxazol-6-yl] acetate is sourced from PubChem (CID 39347721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).