2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C23H17F3N2O3 — CID 19550338

IUPAC2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCc2ccc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)cc2)cc1
InChIInChI=1S/C23H17F3N2O3/c1-29-19-9-11-20(12-10-19)30-14-15-5-7-16(8-6-15)21-27-28-22(31-21)17-3-2-4-18(13-17)23(24,25)26/h2-13H,14H2,1H3
InChIKeyIZLRWXBDNFCNTF-UHFFFAOYSA-N
MW426.39 g/mol
LogP6.01
Rot. Bonds6

About 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 19550338) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID19550338
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(OCc2ccc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)cc2)cc1
InChIInChI=1S/C23H17F3N2O3/c1-29-19-9-11-20(12-10-19)30-14-15-5-7-16(8-6-15)21-27-28-22(31-21)17-3-2-4-18(13-17)23(24,25)26/h2-13H,14H2,1H3
InChIKeyIZLRWXBDNFCNTF-UHFFFAOYSA-N
XLogP6.01
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 19550338) is 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is COc1ccc(OCc2ccc(-c3nnc(-c4cccc(C(F)(F)F)c4)o3)cc2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is IZLRWXBDNFCNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-29-19-9-11-20(12-10-19)30-14-15-5-7-16(8-6-15)21-27-28-22(31-21)17-3-2-4-18(13-17)23(24,25)26/h2-13H,14H2,1H3.
What are the key properties of 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 426.39 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenoxy)methyl]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19550338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).