ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate

C24H29F3O4S2 — CID 59001981

IUPACethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC(CCc2ccc(C(F)(F)F)cc2)OCSC)cc1C
InChIInChI=1S/C24H29F3O4S2/c1-4-29-23(28)14-30-22-12-11-21(13-17(22)2)33-15-20(31-16-32-3)10-7-18-5-8-19(9-6-18)24(25,26)27/h5-6,8-9,11-13,20H,4,7,10,14-16H2,1-3H3
InChIKeyDRNIVZDQTWIVJP-UHFFFAOYSA-N
MW502.62 g/mol
LogP6.39
Rot. Bonds13

About ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate (PubChem CID 59001981) has the molecular formula C24H29F3O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate
PubChem CID59001981
Molecular FormulaC24H29F3O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Nameethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC(CCc2ccc(C(F)(F)F)cc2)OCSC)cc1C
InChIInChI=1S/C24H29F3O4S2/c1-4-29-23(28)14-30-22-12-11-21(13-17(22)2)33-15-20(31-16-32-3)10-7-18-5-8-19(9-6-18)24(25,26)27/h5-6,8-9,11-13,20H,4,7,10,14-16H2,1-3H3
InChIKeyDRNIVZDQTWIVJP-UHFFFAOYSA-N
XLogP6.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate (CID 59001981) is ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SCC(CCc2ccc(C(F)(F)F)cc2)OCSC)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate?
The InChIKey is DRNIVZDQTWIVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O4S2/c1-4-29-23(28)14-30-22-12-11-21(13-17(22)2)33-15-20(31-16-32-3)10-7-18-5-8-19(9-6-18)24(25,26)27/h5-6,8-9,11-13,20H,4,7,10,14-16H2,1-3H3.
What are the key properties of ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate has a molecular weight of 502.62 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-4-[4-(trifluoromethyl)phenyl]butyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 59001981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).