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

C48H48F6N6O6 — CID 59260145

IUPAC5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)c3)n2)c(F)c1F
InChIInChI=1S/C48H48F6N6O6/c1-4-7-10-13-22-61-34-19-16-31(37(49)40(34)52)43-55-46(64-58-43)28-25-29(47-56-44(59-65-47)32-17-20-35(41(53)38(32)50)62-23-14-11-8-5-2)27-30(26-28)48-57-45(60-66-48)33-18-21-36(42(54)39(33)51)63-24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3
InChIKeyCLOFTGJPAJLSKH-UHFFFAOYSA-N
MW918.94 g/mol
LogP13.55
Rot. Bonds24

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

5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole (PubChem CID 59260145) has the molecular formula C48H48F6N6O6 and a molecular weight of 918.94 g/mol. Its IUPAC name is 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
PubChem CID59260145
Molecular FormulaC48H48F6N6O6
Molecular Weight918.94 g/mol
Exact Mass918.35
IUPAC Name5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole
SMILESCCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)c3)n2)c(F)c1F
InChIInChI=1S/C48H48F6N6O6/c1-4-7-10-13-22-61-34-19-16-31(37(49)40(34)52)43-55-46(64-58-43)28-25-29(47-56-44(59-65-47)32-17-20-35(41(53)38(32)50)62-23-14-11-8-5-2)27-30(26-28)48-57-45(60-66-48)33-18-21-36(42(54)39(33)51)63-24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3
InChIKeyCLOFTGJPAJLSKH-UHFFFAOYSA-N
XLogP13.55
TPSA144.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole (CID 59260145) is 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole is CCCCCCOc1ccc(-c2noc(-c3cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)cc(-c4nc(-c5ccc(OCCCCCC)c(F)c5F)no4)c3)n2)c(F)c1F.
What is the InChIKey of 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is CLOFTGJPAJLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F6N6O6/c1-4-7-10-13-22-61-34-19-16-31(37(49)40(34)52)43-55-46(64-58-43)28-25-29(47-56-44(59-65-47)32-17-20-35(41(53)38(32)50)62-23-14-11-8-5-2)27-30(26-28)48-57-45(60-66-48)33-18-21-36(42(54)39(33)51)63-24-15-12-9-6-3/h16-21,25-27H,4-15,22-24H2,1-3H3.
What are the key properties of 5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole?
5-[3,5-bis[3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 918.94 g/mol, XLogP of 13.55, 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-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-(2,3-difluoro-4-hexoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 59260145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).