3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one

C17H9FN2O4 — CID 20904234

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one
SMILESO=c1oc2c(O)cccc2cc1-c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H9FN2O4/c18-11-6-4-9(5-7-11)15-19-16(24-20-15)12-8-10-2-1-3-13(21)14(10)23-17(12)22/h1-8,21H
InChIKeyQRTMCYZZXUTIOV-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.35
Rot. Bonds2

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one (PubChem CID 20904234) has the molecular formula C17H9FN2O4 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one
PubChem CID20904234
Molecular FormulaC17H9FN2O4
Molecular Weight324.27 g/mol
Exact Mass324.05
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one
SMILESO=c1oc2c(O)cccc2cc1-c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C17H9FN2O4/c18-11-6-4-9(5-7-11)15-19-16(24-20-15)12-8-10-2-1-3-13(21)14(10)23-17(12)22/h1-8,21H
InChIKeyQRTMCYZZXUTIOV-UHFFFAOYSA-N
XLogP3.35
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809721
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-8-phenylmethoxychromen-2-one
CID 22424784
8-hydroxy-3-(4-methylphenyl)chromen-2-one
CID 73355033
4-fluoro-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011326
7-hydroxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 135686641
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-8-ethoxychromen-2-one
CID 20904324
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 97058185
3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11818444

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one (CID 20904234) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one is O=c1oc2c(O)cccc2cc1-c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one?
The InChIKey is QRTMCYZZXUTIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN2O4/c18-11-6-4-9(5-7-11)15-19-16(24-20-15)12-8-10-2-1-3-13(21)14(10)23-17(12)22/h1-8,21H.
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one has a molecular weight of 324.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-8-hydroxychromen-2-one is sourced from PubChem (CID 20904234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).