2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid

C24H18F3NO4S — CID 10390096

IUPAC2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3NO4S/c1-14-11-18(9-10-19(14)31-12-21(29)30)33-13-16-3-2-4-20-22(16)28-23(32-20)15-5-7-17(8-6-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyHWIFPLIXTZSXRY-UHFFFAOYSA-N
MW473.47 g/mol
LogP6.58
Rot. Bonds7

About 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 10390096) has the molecular formula C24H18F3NO4S and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID10390096
Molecular FormulaC24H18F3NO4S
Molecular Weight473.47 g/mol
Exact Mass473.09
IUPAC Name2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O
InChIInChI=1S/C24H18F3NO4S/c1-14-11-18(9-10-19(14)31-12-21(29)30)33-13-16-3-2-4-20-22(16)28-23(32-20)15-5-7-17(8-6-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyHWIFPLIXTZSXRY-UHFFFAOYSA-N
XLogP6.58
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid (CID 10390096) is 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cccc3oc(-c4ccc(C(F)(F)F)cc4)nc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is HWIFPLIXTZSXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO4S/c1-14-11-18(9-10-19(14)31-12-21(29)30)33-13-16-3-2-4-20-22(16)28-23(32-20)15-5-7-17(8-6-15)24(25,26)27/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 473.47 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-4-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10390096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).