2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid

C25H21F3O4S — CID 66865279

IUPAC2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C(c1ccc(C(F)(F)F)cc1)c1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H21F3O4S/c1-2-32-24(31)22(16-10-12-19(13-11-16)25(26,27)28)17-7-5-8-20(14-17)33-15-18-6-3-4-9-21(18)23(29)30/h3-14,22H,2,15H2,1H3,(H,29,30)
InChIKeyAOHXAVXTJDLNDF-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.39
Rot. Bonds8

About 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66865279) has the molecular formula C25H21F3O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66865279
Molecular FormulaC25H21F3O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCCOC(=O)C(c1ccc(C(F)(F)F)cc1)c1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H21F3O4S/c1-2-32-24(31)22(16-10-12-19(13-11-16)25(26,27)28)17-7-5-8-20(14-17)33-15-18-6-3-4-9-21(18)23(29)30/h3-14,22H,2,15H2,1H3,(H,29,30)
InChIKeyAOHXAVXTJDLNDF-UHFFFAOYSA-N
XLogP6.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66865279) is 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid is CCOC(=O)C(c1ccc(C(F)(F)F)cc1)c1cccc(SCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is AOHXAVXTJDLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4S/c1-2-32-24(31)22(16-10-12-19(13-11-16)25(26,27)28)17-7-5-8-20(14-17)33-15-18-6-3-4-9-21(18)23(29)30/h3-14,22H,2,15H2,1H3,(H,29,30).
What are the key properties of 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 474.50 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-ethoxy-2-oxo-1-[4-(trifluoromethyl)phenyl]ethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66865279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).