ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate

C25H22ClF3O4S — CID 20768114

IUPACethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)cc1C
InChIInChI=1S/C25H22ClF3O4S/c1-3-31-24(30)15-33-22-10-9-20(12-16(22)2)34-23-11-4-17(13-21(23)26)14-32-19-7-5-18(6-8-19)25(27,28)29/h4-13H,3,14-15H2,1-2H3
InChIKeyBVPQGJYQPVZHIA-UHFFFAOYSA-N
MW510.96 g/mol
LogP7.34
Rot. Bonds9

About ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 20768114) has the molecular formula C25H22ClF3O4S and a molecular weight of 510.96 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID20768114
Molecular FormulaC25H22ClF3O4S
Molecular Weight510.96 g/mol
Exact Mass510.09
IUPAC Nameethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)cc1C
InChIInChI=1S/C25H22ClF3O4S/c1-3-31-24(30)15-33-22-10-9-20(12-16(22)2)34-23-11-4-17(13-21(23)26)14-32-19-7-5-18(6-8-19)25(27,28)29/h4-13H,3,14-15H2,1-2H3
InChIKeyBVPQGJYQPVZHIA-UHFFFAOYSA-N
XLogP7.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate (CID 20768114) is ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)cc1C.
What is the InChIKey of ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is BVPQGJYQPVZHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3O4S/c1-3-31-24(30)15-33-22-10-9-20(12-16(22)2)34-23-11-4-17(13-21(23)26)14-32-19-7-5-18(6-8-19)25(27,28)29/h4-13H,3,14-15H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 510.96 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 20768114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).