5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole

C48H51F3N6O6 — CID 59260149

IUPAC5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)c3)n2)c(F)c1
InChIInChI=1S/C48H51F3N6O6/c1-4-7-10-13-22-58-34-16-19-37(40(49)28-34)43-52-46(61-55-43)31-25-32(47-53-44(56-62-47)38-20-17-35(29-41(38)50)59-23-14-11-8-5-2)27-33(26-31)48-54-45(57-63-48)39-21-18-36(30-42(39)51)60-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3
InChIKeyVWIVPYCQLGYMLF-UHFFFAOYSA-N
MW864.97 g/mol
LogP13.13
Rot. Bonds24

About 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole

5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole (PubChem CID 59260149) has the molecular formula C48H51F3N6O6 and a molecular weight of 864.97 g/mol. Its IUPAC name is 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
PubChem CID59260149
Molecular FormulaC48H51F3N6O6
Molecular Weight864.97 g/mol
Exact Mass864.38
IUPAC Name5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)c3)n2)c(F)c1
InChIInChI=1S/C48H51F3N6O6/c1-4-7-10-13-22-58-34-16-19-37(40(49)28-34)43-52-46(61-55-43)31-25-32(47-53-44(56-62-47)38-20-17-35(29-41(38)50)59-23-14-11-8-5-2)27-33(26-31)48-54-45(57-63-48)39-21-18-36(30-42(39)51)60-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3
InChIKeyVWIVPYCQLGYMLF-UHFFFAOYSA-N
XLogP13.13
TPSA144.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole (CID 59260149) is 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole is CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)cc5F)no4)c3)n2)c(F)c1.
What is the InChIKey of 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VWIVPYCQLGYMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F3N6O6/c1-4-7-10-13-22-58-34-16-19-37(40(49)28-34)43-52-46(61-55-43)31-25-32(47-53-44(56-62-47)38-20-17-35(29-41(38)50)59-23-14-11-8-5-2)27-33(26-31)48-54-45(57-63-48)39-21-18-36(30-42(39)51)60-24-15-12-9-6-3/h16-21,25-30H,4-15,22-24H2,1-3H3.
What are the key properties of 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 864.97 g/mol, XLogP of 13.13, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2-fluoro-4-hexoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59260149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).