3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid

C25H20F3NO3S — CID 10004966

IUPAC3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O
InChIInChI=1S/C25H20F3NO3S/c1-15-13-20(11-7-16(15)8-12-22(30)31)33-14-18-3-2-4-21-23(18)32-24(29-21)17-5-9-19(10-6-17)25(26,27)28/h2-7,9-11,13H,8,12,14H2,1H3,(H,30,31)
InChIKeyLYUQHBRFJYQPAG-UHFFFAOYSA-N
MW471.50 g/mol
LogP7.13
Rot. Bonds7

About 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid

3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 10004966) has the molecular formula C25H20F3NO3S and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID10004966
Molecular FormulaC25H20F3NO3S
Molecular Weight471.50 g/mol
Exact Mass471.11
IUPAC Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O
InChIInChI=1S/C25H20F3NO3S/c1-15-13-20(11-7-16(15)8-12-22(30)31)33-14-18-3-2-4-21-23(18)32-24(29-21)17-5-9-19(10-6-17)25(26,27)28/h2-7,9-11,13H,8,12,14H2,1H3,(H,30,31)
InChIKeyLYUQHBRFJYQPAG-UHFFFAOYSA-N
XLogP7.13
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid (CID 10004966) is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid is Cc1cc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is LYUQHBRFJYQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO3S/c1-15-13-20(11-7-16(15)8-12-22(30)31)33-14-18-3-2-4-21-23(18)32-24(29-21)17-5-9-19(10-6-17)25(26,27)28/h2-7,9-11,13H,8,12,14H2,1H3,(H,30,31).
What are the key properties of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 471.50 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 10004966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).