5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole

C23H18BrFN2O3 — CID 42578611

IUPAC5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESC[C@@H](Oc1cccc(Br)c1)c1nc(-c2ccc(OCc3cccc(F)c3)cc2)no1
InChIInChI=1S/C23H18BrFN2O3/c1-15(29-21-7-3-5-18(24)13-21)23-26-22(27-30-23)17-8-10-20(11-9-17)28-14-16-4-2-6-19(25)12-16/h2-13,15H,14H2,1H3/t15-/m1/s1
InChIKeyKOSGOMLZSMWHIG-OAHLLOKOSA-N
MW469.31 g/mol
LogP6.36
Rot. Bonds7

About 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole

5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 42578611) has the molecular formula C23H18BrFN2O3 and a molecular weight of 469.31 g/mol. Its IUPAC name is 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
PubChem CID42578611
Molecular FormulaC23H18BrFN2O3
Molecular Weight469.31 g/mol
Exact Mass468.05
IUPAC Name5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
SMILESC[C@@H](Oc1cccc(Br)c1)c1nc(-c2ccc(OCc3cccc(F)c3)cc2)no1
InChIInChI=1S/C23H18BrFN2O3/c1-15(29-21-7-3-5-18(24)13-21)23-26-22(27-30-23)17-8-10-20(11-9-17)28-14-16-4-2-6-19(25)12-16/h2-13,15H,14H2,1H3/t15-/m1/s1
InChIKeyKOSGOMLZSMWHIG-OAHLLOKOSA-N
XLogP6.36
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46044104
5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326225
5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
3-(4-bromophenyl)-5-[(1R)-1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazole
CID 1313859
3-(4-methoxyphenyl)-5-(1-phenoxyethyl)-1,2,4-oxadiazole
CID 4312065
5-[(1R)-1-(4-bromophenoxy)ethyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 1294361
5-[1-(4-methylphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17383688
5-[1-(3-methylphenoxy)ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 6472807
5-[1-(4-ethoxyphenoxy)ethyl]-3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112815966
3-[6-[(3-bromophenyl)methoxy]naphthalen-2-yl]-5-[(2S)-hexan-2-yl]-1,2,4-oxadiazole;prop-1-en-2-amine
CID 145056535
1-bromo-3-[(4-fluorophenoxy)methyl]benzene
CID 60643983
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole (CID 42578611) is 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole is C[C@@H](Oc1cccc(Br)c1)c1nc(-c2ccc(OCc3cccc(F)c3)cc2)no1.
What is the InChIKey of 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is KOSGOMLZSMWHIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H18BrFN2O3/c1-15(29-21-7-3-5-18(24)13-21)23-26-22(27-30-23)17-8-10-20(11-9-17)28-14-16-4-2-6-19(25)12-16/h2-13,15H,14H2,1H3/t15-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole?
5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 469.31 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-bromophenoxy)ethyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 42578611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).