3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid

C29H28F3NO3S — CID 135145239

IUPAC3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid
SMILESCCCc1ccc(C(F)(F)F)c(Sc2cccc(CCc3noc4cc(CCC(=O)O)c(C)cc34)c2)c1
InChIInChI=1S/C29H28F3NO3S/c1-3-5-19-8-11-24(29(30,31)32)27(16-19)37-22-7-4-6-20(15-22)9-12-25-23-14-18(2)21(10-13-28(34)35)17-26(23)36-33-25/h4,6-8,11,14-17H,3,5,9-10,12-13H2,1-2H3,(H,34,35)
InChIKeySPGIPPIEUMLJJW-UHFFFAOYSA-N
MW527.61 g/mol
LogP8.06
Rot. Bonds10

About 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid

3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid (PubChem CID 135145239) has the molecular formula C29H28F3NO3S and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid
PubChem CID135145239
Molecular FormulaC29H28F3NO3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC Name3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid
SMILESCCCc1ccc(C(F)(F)F)c(Sc2cccc(CCc3noc4cc(CCC(=O)O)c(C)cc34)c2)c1
InChIInChI=1S/C29H28F3NO3S/c1-3-5-19-8-11-24(29(30,31)32)27(16-19)37-22-7-4-6-20(15-22)9-12-25-23-14-18(2)21(10-13-28(34)35)17-26(23)36-33-25/h4,6-8,11,14-17H,3,5,9-10,12-13H2,1-2H3,(H,34,35)
InChIKeySPGIPPIEUMLJJW-UHFFFAOYSA-N
XLogP8.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid (CID 135145239) is 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid is CCCc1ccc(C(F)(F)F)c(Sc2cccc(CCc3noc4cc(CCC(=O)O)c(C)cc34)c2)c1.
What is the InChIKey of 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The InChIKey is SPGIPPIEUMLJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO3S/c1-3-5-19-8-11-24(29(30,31)32)27(16-19)37-22-7-4-6-20(15-22)9-12-25-23-14-18(2)21(10-13-28(34)35)17-26(23)36-33-25/h4,6-8,11,14-17H,3,5,9-10,12-13H2,1-2H3,(H,34,35).
What are the key properties of 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid has a molecular weight of 527.61 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-3-[2-[3-[5-propyl-2-(trifluoromethyl)phenyl]sulfanylphenyl]ethyl]-1,2-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 135145239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).