2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid

C26H23F3O4S — CID 11352276

IUPAC2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C(=C/c2ccccc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C26H23F3O4S/c1-18-13-23(11-12-24(18)33-16-25(30)31)34-17-20(14-19-5-3-2-4-6-19)15-32-22-9-7-21(8-10-22)26(27,28)29/h2-14H,15-17H2,1H3,(H,30,31)/b20-14+
InChIKeyIDRJKPPZPRNMNT-XSFVSMFZSA-N
MW488.53 g/mol
LogP6.73
Rot. Bonds10

About 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid

2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 11352276) has the molecular formula C26H23F3O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID11352276
Molecular FormulaC26H23F3O4S
Molecular Weight488.53 g/mol
Exact Mass488.13
IUPAC Name2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC/C(=C/c2ccccc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C26H23F3O4S/c1-18-13-23(11-12-24(18)33-16-25(30)31)34-17-20(14-19-5-3-2-4-6-19)15-32-22-9-7-21(8-10-22)26(27,28)29/h2-14H,15-17H2,1H3,(H,30,31)/b20-14+
InChIKeyIDRJKPPZPRNMNT-XSFVSMFZSA-N
XLogP6.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 56.73
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-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid (CID 11352276) is 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(SC/C(=C/c2ccccc2)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is IDRJKPPZPRNMNT-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H23F3O4S/c1-18-13-23(11-12-24(18)33-16-25(30)31)34-17-20(14-19-5-3-2-4-6-19)15-32-22-9-7-21(8-10-22)26(27,28)29/h2-14H,15-17H2,1H3,(H,30,31)/b20-14+.
What are the key properties of 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 488.53 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 11352276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).