ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate

C22H23F3O3S — CID 59002010

IUPACethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C22H23F3O3S/c1-3-27-21(26)15-28-20-12-11-19(14-16(20)2)29-13-5-4-6-17-7-9-18(10-8-17)22(23,24)25/h4,6-12,14H,3,5,13,15H2,1-2H3/b6-4+
InChIKeyNLQNAYMDRDBAHR-GQCTYLIASA-N
MW424.48 g/mol
LogP6.15
Rot. Bonds9

About ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate

ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate (PubChem CID 59002010) has the molecular formula C22H23F3O3S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate
PubChem CID59002010
Molecular FormulaC22H23F3O3S
Molecular Weight424.48 g/mol
Exact Mass424.13
IUPAC Nameethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC/C=C/c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C22H23F3O3S/c1-3-27-21(26)15-28-20-12-11-19(14-16(20)2)29-13-5-4-6-17-7-9-18(10-8-17)22(23,24)25/h4,6-12,14H,3,5,13,15H2,1-2H3/b6-4+
InChIKeyNLQNAYMDRDBAHR-GQCTYLIASA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate (CID 59002010) is ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate is CCOC(=O)COc1ccc(SCC/C=C/c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate?
The InChIKey is NLQNAYMDRDBAHR-GQCTYLIASA-N. The full InChI is InChI=1S/C22H23F3O3S/c1-3-27-21(26)15-28-20-12-11-19(14-16(20)2)29-13-5-4-6-17-7-9-18(10-8-17)22(23,24)25/h4,6-12,14H,3,5,13,15H2,1-2H3/b6-4+.
What are the key properties of ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate?
ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate has a molecular weight of 424.48 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-enyl]sulfanylphenoxy]acetate is sourced from PubChem (CID 59002010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).