2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C25H21F3O4S — CID 10005111

IUPAC2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H21F3O4S/c1-17-14-21(10-11-23(17)31-16-24(29)30)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-
InChIKeyIHGGIRXYOZJMSV-UUYOSTAYSA-N
MW474.50 g/mol
LogP6.58
Rot. Bonds9

About 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 10005111) has the molecular formula C25H21F3O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID10005111
Molecular FormulaC25H21F3O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)ccc1OCC(=O)O
InChIInChI=1S/C25H21F3O4S/c1-17-14-21(10-11-23(17)31-16-24(29)30)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-
InChIKeyIHGGIRXYOZJMSV-UUYOSTAYSA-N
XLogP6.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 10005111) is 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(SC/C=C(/c2ccccc2)c2cccc(OC(F)(F)F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is IHGGIRXYOZJMSV-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H21F3O4S/c1-17-14-21(10-11-23(17)31-16-24(29)30)33-13-12-22(18-6-3-2-4-7-18)19-8-5-9-20(15-19)32-25(26,27)28/h2-12,14-15H,13,16H2,1H3,(H,29,30)/b22-12-.
What are the key properties of 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 474.50 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(Z)-3-phenyl-3-[3-(trifluoromethoxy)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10005111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).