2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

C22H18F3NO4S — CID 22280211

IUPAC2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)c2c1CCC2
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)14-6-4-13(5-7-14)19-10-15(26-30-19)12-31-20-9-8-18(29-11-21(27)28)16-2-1-3-17(16)20/h4-10H,1-3,11-12H2,(H,27,28)
InChIKeyGQCXEZCBUPCZEW-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.60
Rot. Bonds7

About 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid

2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (PubChem CID 22280211) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
PubChem CID22280211
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)c2c1CCC2
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)14-6-4-13(5-7-14)19-10-15(26-30-19)12-31-20-9-8-18(29-11-21(27)28)16-2-1-3-17(16)20/h4-10H,1-3,11-12H2,(H,27,28)
InChIKeyGQCXEZCBUPCZEW-UHFFFAOYSA-N
XLogP5.60
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid (CID 22280211) is 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is O=C(O)COc1ccc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)c2c1CCC2.
What is the InChIKey of 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
The InChIKey is GQCXEZCBUPCZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)14-6-4-13(5-7-14)19-10-15(26-30-19)12-31-20-9-8-18(29-11-21(27)28)16-2-1-3-17(16)20/h4-10H,1-3,11-12H2,(H,27,28).
What are the key properties of 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid?
2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-2,3-dihydro-1H-inden-4-yl]oxy]acetic acid is sourced from PubChem (CID 22280211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).