2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid

C21H21F3O5S — CID 24742785

IUPAC2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C21H21F3O5S/c1-20(2,19(26)27)30-18-11-5-13(12-17(18)28-3)4-10-16(25)14-6-8-15(9-7-14)29-21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,26,27)
InChIKeyGCPHEIPICDTSAY-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.36
Rot. Bonds9

About 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid

2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 24742785) has the molecular formula C21H21F3O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID24742785
Molecular FormulaC21H21F3O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC Name2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)ccc1SC(C)(C)C(=O)O
InChIInChI=1S/C21H21F3O5S/c1-20(2,19(26)27)30-18-11-5-13(12-17(18)28-3)4-10-16(25)14-6-8-15(9-7-14)29-21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,26,27)
InChIKeyGCPHEIPICDTSAY-UHFFFAOYSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid (CID 24742785) is 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid is COc1cc(CCC(=O)c2ccc(OC(F)(F)F)cc2)ccc1SC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is GCPHEIPICDTSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O5S/c1-20(2,19(26)27)30-18-11-5-13(12-17(18)28-3)4-10-16(25)14-6-8-15(9-7-14)29-21(22,23)24/h5-9,11-12H,4,10H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 442.46 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[3-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 24742785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).