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

C26H22F3NO4S — CID 10368725

IUPAC2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C26H22F3NO4S/c1-3-16-13-19(11-12-22(16)33-14-23(31)32)35-15(2)20-5-4-6-21-24(20)34-25(30-21)17-7-9-18(10-8-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3,(H,31,32)
InChIKeyIOXWOQLEZKHGQS-UHFFFAOYSA-N
MW501.53 g/mol
LogP7.39
Rot. Bonds8

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

2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 10368725) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
PubChem CID10368725
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Name2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C26H22F3NO4S/c1-3-16-13-19(11-12-22(16)33-14-23(31)32)35-15(2)20-5-4-6-21-24(20)34-25(30-21)17-7-9-18(10-8-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3,(H,31,32)
InChIKeyIOXWOQLEZKHGQS-UHFFFAOYSA-N
XLogP7.39
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid (CID 10368725) is 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid is CCc1cc(SC(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is IOXWOQLEZKHGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-3-16-13-19(11-12-22(16)33-14-23(31)32)35-15(2)20-5-4-6-21-24(20)34-25(30-21)17-7-9-18(10-8-17)26(27,28)29/h4-13,15H,3,14H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 501.53 g/mol, XLogP of 7.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10368725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).