2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C23H23F3N2O4 — CID 11662328

IUPAC2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N2O4/c1-12(2)31-19-8-6-16(11-18(19)23(24,25)26)21-27-20(28-32-21)17-7-5-15(9-13(17)3)10-14(4)22(29)30/h5-9,11-12,14H,10H2,1-4H3,(H,29,30)
InChIKeyLCSZAZVGIKVASD-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.78
Rot. Bonds7

About 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 11662328) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID11662328
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N2O4/c1-12(2)31-19-8-6-16(11-18(19)23(24,25)26)21-27-20(28-32-21)17-7-5-15(9-13(17)3)10-14(4)22(29)30/h5-9,11-12,14H,10H2,1-4H3,(H,29,30)
InChIKeyLCSZAZVGIKVASD-UHFFFAOYSA-N
XLogP5.78
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 11662328) is 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is LCSZAZVGIKVASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-12(2)31-19-8-6-16(11-18(19)23(24,25)26)21-27-20(28-32-21)17-7-5-15(9-13(17)3)10-14(4)22(29)30/h5-9,11-12,14H,10H2,1-4H3,(H,29,30).
What are the key properties of 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11662328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).