3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid

C28H27F3O5S — CID 58753827

IUPAC3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(SCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H27F3O5S/c1-18-16-23(11-8-20(18)9-13-26(32)33)37-15-14-19(2)35-25-12-10-22(36-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33)
InChIKeyLABNKXXXPZYLLR-UHFFFAOYSA-N
MW532.58 g/mol
LogP7.09
Rot. Bonds12

About 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid

3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid (PubChem CID 58753827) has the molecular formula C28H27F3O5S and a molecular weight of 532.58 g/mol. Its IUPAC name is 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid
PubChem CID58753827
Molecular FormulaC28H27F3O5S
Molecular Weight532.58 g/mol
Exact Mass532.15
IUPAC Name3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(SCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O
InChIInChI=1S/C28H27F3O5S/c1-18-16-23(11-8-20(18)9-13-26(32)33)37-15-14-19(2)35-25-12-10-22(36-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33)
InChIKeyLABNKXXXPZYLLR-UHFFFAOYSA-N
XLogP7.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid (CID 58753827) is 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid is Cc1cc(SCCC(C)Oc2ccc(OC(F)(F)F)cc2C(=O)c2ccccc2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid?
The InChIKey is LABNKXXXPZYLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O5S/c1-18-16-23(11-8-20(18)9-13-26(32)33)37-15-14-19(2)35-25-12-10-22(36-28(29,30)31)17-24(25)27(34)21-6-4-3-5-7-21/h3-8,10-12,16-17,19H,9,13-15H2,1-2H3,(H,32,33).
What are the key properties of 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid?
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid has a molecular weight of 532.58 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butylsulfanyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).