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

C27H24F3NO4S — CID 10414145

IUPAC2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SC(C)(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C27H24F3NO4S/c1-4-16-14-19(12-13-22(16)34-15-23(32)33)36-26(2,3)20-6-5-7-21-24(20)35-25(31-21)17-8-10-18(11-9-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,32,33)
InChIKeyIJCCEGSENGQDKO-UHFFFAOYSA-N
MW515.55 g/mol
LogP7.57
Rot. Bonds8

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

2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid (PubChem CID 10414145) has the molecular formula C27H24F3NO4S and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid
PubChem CID10414145
Molecular FormulaC27H24F3NO4S
Molecular Weight515.55 g/mol
Exact Mass515.14
IUPAC Name2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid
SMILESCCc1cc(SC(C)(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O
InChIInChI=1S/C27H24F3NO4S/c1-4-16-14-19(12-13-22(16)34-15-23(32)33)36-26(2,3)20-6-5-7-21-24(20)35-25(31-21)17-8-10-18(11-9-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,32,33)
InChIKeyIJCCEGSENGQDKO-UHFFFAOYSA-N
XLogP7.57
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 57.57
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-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid (CID 10414145) is 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid is CCc1cc(SC(C)(C)c2cccc3nc(-c4ccc(C(F)(F)F)cc4)oc23)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid?
The InChIKey is IJCCEGSENGQDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO4S/c1-4-16-14-19(12-13-22(16)34-15-23(32)33)36-26(2,3)20-6-5-7-21-24(20)35-25(31-21)17-8-10-18(11-9-17)27(28,29)30/h5-14H,4,15H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid?
2-[2-ethyl-4-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid has a molecular weight of 515.55 g/mol, XLogP of 7.57, 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-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 10414145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).