3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

C23H20F6N2O5 — CID 10098103

IUPAC3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIInChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33)
InChIKeyPOVZJFCCQNWRJN-UHFFFAOYSA-N
MW518.41 g/mol
LogP5.77
Rot. Bonds9

About 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid

3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 10098103) has the molecular formula C23H20F6N2O5 and a molecular weight of 518.41 g/mol. Its IUPAC name is 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID10098103
Molecular FormulaC23H20F6N2O5
Molecular Weight518.41 g/mol
Exact Mass518.13
IUPAC Name3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid
SMILESCC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIInChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33)
InChIKeyPOVZJFCCQNWRJN-UHFFFAOYSA-N
XLogP5.77
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid (CID 10098103) is 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is CC(C)OC(Cc1ccc(OCc2noc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is POVZJFCCQNWRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O5/c1-12(2)35-18(21(32)33)7-13-3-5-17(6-4-13)34-11-19-30-20(36-31-19)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid?
3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 518.41 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 10098103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).