2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid

C25H20F3NO4S — CID 10323171

IUPAC2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO4S/c1-14-12-18(10-11-21(14)32-13-22(30)31)34-15(2)19-4-3-5-20-23(19)33-24(29-20)16-6-8-17(9-7-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31)
InChIKeyHDKKOSBHXSOJRT-UHFFFAOYSA-N
MW487.50 g/mol
LogP7.14
Rot. Bonds7

About 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10323171) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10323171
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Name2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C25H20F3NO4S/c1-14-12-18(10-11-21(14)32-13-22(30)31)34-15(2)19-4-3-5-20-23(19)33-24(29-20)16-6-8-17(9-7-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31)
InChIKeyHDKKOSBHXSOJRT-UHFFFAOYSA-N
XLogP7.14
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 57.14
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-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid (CID 10323171) is 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid is Cc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is HDKKOSBHXSOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-14-12-18(10-11-21(14)32-13-22(30)31)34-15(2)19-4-3-5-20-23(19)33-24(29-20)16-6-8-17(9-7-16)25(26,27)28/h3-12,15H,13H2,1-2H3,(H,30,31).
What are the key properties of 2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 487.50 g/mol, XLogP of 7.14, 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-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10323171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).