methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate

C28H24F6O3S — CID 10007839

IUPACmethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
SMILESCCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC
InChIInChI=1S/C28H24F6O3S/c1-3-18-16-23(10-11-25(18)37-17-26(35)36-2)38-13-12-24(19-6-4-8-21(14-19)27(29,30)31)20-7-5-9-22(15-20)28(32,33)34/h4-12,14-16H,3,13,17H2,1-2H3
InChIKeyAVHBGKUQMGHRJB-UHFFFAOYSA-N
MW554.55 g/mol
LogP8.06
Rot. Bonds9

About methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate

methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate (PubChem CID 10007839) has the molecular formula C28H24F6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
PubChem CID10007839
Molecular FormulaC28H24F6O3S
Molecular Weight554.55 g/mol
Exact Mass554.14
IUPAC Namemethyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
SMILESCCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC
InChIInChI=1S/C28H24F6O3S/c1-3-18-16-23(10-11-25(18)37-17-26(35)36-2)38-13-12-24(19-6-4-8-21(14-19)27(29,30)31)20-7-5-9-22(15-20)28(32,33)34/h4-12,14-16H,3,13,17H2,1-2H3
InChIKeyAVHBGKUQMGHRJB-UHFFFAOYSA-N
XLogP8.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate (CID 10007839) is methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate is CCc1cc(SCC=C(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The InChIKey is AVHBGKUQMGHRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6O3S/c1-3-18-16-23(10-11-25(18)37-17-26(35)36-2)38-13-12-24(19-6-4-8-21(14-19)27(29,30)31)20-7-5-9-22(15-20)28(32,33)34/h4-12,14-16H,3,13,17H2,1-2H3.
What are the key properties of methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate has a molecular weight of 554.55 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3,3-bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetate is sourced from PubChem (CID 10007839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).