3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole

C23H15FN2O — CID 23379861

IUPAC3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole
SMILESCc1cc(F)cc(-c2noc(-c3cc4ccccc4c4ccccc34)n2)c1
InChIInChI=1S/C23H15FN2O/c1-14-10-16(12-17(24)11-14)22-25-23(27-26-22)21-13-15-6-2-3-7-18(15)19-8-4-5-9-20(19)21/h2-13H,1H3
InChIKeyITYUBZDWVXSLNL-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.16
Rot. Bonds2

About 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole

3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole (PubChem CID 23379861) has the molecular formula C23H15FN2O and a molecular weight of 354.38 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole
PubChem CID23379861
Molecular FormulaC23H15FN2O
Molecular Weight354.38 g/mol
Exact Mass354.12
IUPAC Name3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole
SMILESCc1cc(F)cc(-c2noc(-c3cc4ccccc4c4ccccc34)n2)c1
InChIInChI=1S/C23H15FN2O/c1-14-10-16(12-17(24)11-14)22-25-23(27-26-22)21-13-15-6-2-3-7-18(15)19-8-4-5-9-20(19)21/h2-13H,1H3
InChIKeyITYUBZDWVXSLNL-UHFFFAOYSA-N
XLogP6.16
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,5-Diphenyl-1,2,4-oxadiazole
CID 136695
5-(4-Methylphenyl)-3-phenyl-1,2,4-oxadiazole
CID 577305
5-(2-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 3241690
[difluoro({4-[3-(4-fluorophenyl)-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxo-2-[(2E)-3-phenylprop-2-en-1-yl]propyl]phenyl})methyl]phosphonic acid
CID 23646523
3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155513060
5-(1-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 659576
5-(2-Fluorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 2876651
3-Benzyl-5-phenyl-1,2,4-oxadiazole
CID 4215501
1-(2,6-difluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl)-6-(2,4-difluorophenyl)-2H-quinolizin-2-one
CID 16065041
4-[5-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747338
5-(2,2'-Dimethylbiphenyl-4-YL)-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256388

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole (CID 23379861) is 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole is Cc1cc(F)cc(-c2noc(-c3cc4ccccc4c4ccccc34)n2)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole?
The InChIKey is ITYUBZDWVXSLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O/c1-14-10-16(12-17(24)11-14)22-25-23(27-26-22)21-13-15-6-2-3-7-18(15)19-8-4-5-9-20(19)21/h2-13H,1H3.
What are the key properties of 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole?
3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole has a molecular weight of 354.38 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)-5-phenanthren-9-yl-1,2,4-oxadiazole is sourced from PubChem (CID 23379861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).