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

C23H16F3NO3S — CID 10026414

IUPAC2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-19-6-2-4-16(21(19)30-22)13-31-18-5-1-3-14(11-18)12-20(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyUYUDTERXZGIQRN-UHFFFAOYSA-N
MW443.45 g/mol
LogP6.43
Rot. Bonds6

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

2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid (PubChem CID 10026414) has the molecular formula C23H16F3NO3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid
PubChem CID10026414
Molecular FormulaC23H16F3NO3S
Molecular Weight443.45 g/mol
Exact Mass443.08
IUPAC Name2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)c1
InChIInChI=1S/C23H16F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-19-6-2-4-16(21(19)30-22)13-31-18-5-1-3-14(11-18)12-20(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyUYUDTERXZGIQRN-UHFFFAOYSA-N
XLogP6.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid (CID 10026414) is 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid is O=C(O)Cc1cccc(SCc2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)c1.
What is the InChIKey of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid?
The InChIKey is UYUDTERXZGIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3S/c24-23(25,26)17-9-7-15(8-10-17)22-27-19-6-2-4-16(21(19)30-22)13-31-18-5-1-3-14(11-18)12-20(28)29/h1-11H,12-13H2,(H,28,29).
What are the key properties of 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid?
2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid has a molecular weight of 443.45 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 10026414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).