methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate

C21H22ClF3O4S — CID 59002006

IUPACmethyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C21H22ClF3O4S/c1-3-28-17(12-29-16-7-5-15(6-8-16)21(23,24)25)13-30-19-9-4-14(10-18(19)22)11-20(26)27-2/h4-10,17H,3,11-13H2,1-2H3
InChIKeyKCIRFNDVYWNBPU-UHFFFAOYSA-N
MW462.92 g/mol
LogP5.65
Rot. Bonds10

About methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate

methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate (PubChem CID 59002006) has the molecular formula C21H22ClF3O4S and a molecular weight of 462.92 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
PubChem CID59002006
Molecular FormulaC21H22ClF3O4S
Molecular Weight462.92 g/mol
Exact Mass462.09
IUPAC Namemethyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate
SMILESCCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C21H22ClF3O4S/c1-3-28-17(12-29-16-7-5-15(6-8-16)21(23,24)25)13-30-19-9-4-14(10-18(19)22)11-20(26)27-2/h4-10,17H,3,11-13H2,1-2H3
InChIKeyKCIRFNDVYWNBPU-UHFFFAOYSA-N
XLogP5.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate (CID 59002006) is methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate is CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
The InChIKey is KCIRFNDVYWNBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3O4S/c1-3-28-17(12-29-16-7-5-15(6-8-16)21(23,24)25)13-30-19-9-4-14(10-18(19)22)11-20(26)27-2/h4-10,17H,3,11-13H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate?
methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate has a molecular weight of 462.92 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenyl]acetate is sourced from PubChem (CID 59002006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).