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

C26H24F2O3S — CID 10321740

IUPACmethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
SMILESCCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)OC
InChIInChI=1S/C26H24F2O3S/c1-3-18-16-23(12-13-25(18)31-17-26(29)30-2)32-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3
InChIKeyBXPWKQOLMDVJEG-UHFFFAOYSA-N
MW454.54 g/mol
LogP6.30
Rot. Bonds9

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

methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate (PubChem CID 10321740) has the molecular formula C26H24F2O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
PubChem CID10321740
Molecular FormulaC26H24F2O3S
Molecular Weight454.54 g/mol
Exact Mass454.14
IUPAC Namemethyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate
SMILESCCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)OC
InChIInChI=1S/C26H24F2O3S/c1-3-18-16-23(12-13-25(18)31-17-26(29)30-2)32-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3
InChIKeyBXPWKQOLMDVJEG-UHFFFAOYSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[3,3-bis(4-fluorophenyl)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(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate (CID 10321740) is methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate is CCc1cc(SCC=C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
The InChIKey is BXPWKQOLMDVJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2O3S/c1-3-18-16-23(12-13-25(18)31-17-26(29)30-2)32-15-14-24(19-4-8-21(27)9-5-19)20-6-10-22(28)11-7-20/h4-14,16H,3,15,17H2,1-2H3.
What are the key properties of methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate?
methyl 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate has a molecular weight of 454.54 g/mol, XLogP of 6.30, 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(4-fluorophenyl)prop-2-enylsulfanyl]-2-ethylphenoxy]acetate is sourced from PubChem (CID 10321740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).