2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid

C24H18F3NO5 — CID 68619060

IUPAC2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Oc2ccc3c(-c4ccc(C(F)(F)F)cc4)noc3c2)cc1)C(=O)O
InChIInChI=1S/C24H18F3NO5/c1-23(2,22(29)30)32-17-9-7-16(8-10-17)31-18-11-12-19-20(13-18)33-28-21(19)14-3-5-15(6-4-14)24(25,26)27/h3-13H,1-2H3,(H,29,30)
InChIKeyRANVIBJWGAPJFF-UHFFFAOYSA-N
MW457.40 g/mol
LogP6.55
Rot. Bonds6

About 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid

2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid (PubChem CID 68619060) has the molecular formula C24H18F3NO5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid
PubChem CID68619060
Molecular FormulaC24H18F3NO5
Molecular Weight457.40 g/mol
Exact Mass457.11
IUPAC Name2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(Oc2ccc3c(-c4ccc(C(F)(F)F)cc4)noc3c2)cc1)C(=O)O
InChIInChI=1S/C24H18F3NO5/c1-23(2,22(29)30)32-17-9-7-16(8-10-17)31-18-11-12-19-20(13-18)33-28-21(19)14-3-5-15(6-4-14)24(25,26)27/h3-13H,1-2H3,(H,29,30)
InChIKeyRANVIBJWGAPJFF-UHFFFAOYSA-N
XLogP6.55
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid (CID 68619060) is 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(Oc2ccc3c(-c4ccc(C(F)(F)F)cc4)noc3c2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid?
The InChIKey is RANVIBJWGAPJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5/c1-23(2,22(29)30)32-17-9-7-16(8-10-17)31-18-11-12-19-20(13-18)33-28-21(19)14-3-5-15(6-4-14)24(25,26)27/h3-13H,1-2H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid?
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid has a molecular weight of 457.40 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-6-yl]oxy]phenoxy]propanoic acid is sourced from PubChem (CID 68619060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).