2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

C24H20F3NO4S — CID 10254346

IUPAC2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C24H20F3NO4S/c1-13(2)22-20(32-23(28-22)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-18-15(9-21(29)30)11-31-19(18)10-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30)
InChIKeySRFVMERURGBXAX-UHFFFAOYSA-N
MW475.49 g/mol
LogP7.15
Rot. Bonds7

About 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 10254346) has the molecular formula C24H20F3NO4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
PubChem CID10254346
Molecular FormulaC24H20F3NO4S
Molecular Weight475.49 g/mol
Exact Mass475.11
IUPAC Name2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc2c(CC(=O)O)coc2c1
InChIInChI=1S/C24H20F3NO4S/c1-13(2)22-20(32-23(28-22)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-18-15(9-21(29)30)11-31-19(18)10-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30)
InChIKeySRFVMERURGBXAX-UHFFFAOYSA-N
XLogP7.15
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (CID 10254346) is 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is CC(C)c1nc(-c2ccc(C(F)(F)F)cc2)oc1CSc1ccc2c(CC(=O)O)coc2c1.
What is the InChIKey of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The InChIKey is SRFVMERURGBXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4S/c1-13(2)22-20(32-23(28-22)14-3-5-16(6-4-14)24(25,26)27)12-33-17-7-8-18-15(9-21(29)30)11-31-19(18)10-17/h3-8,10-11,13H,9,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 475.49 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 10254346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).