methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate

C20H18ClF3O3S — CID 67376348

IUPACmethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C20H18ClF3O3S/c1-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26-2/h3-9H,1,10-12H2,2H3
InChIKeyAARMRZWZFFFYMA-UHFFFAOYSA-N
MW430.88 g/mol
LogP5.80
Rot. Bonds8

About methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate

methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate (PubChem CID 67376348) has the molecular formula C20H18ClF3O3S and a molecular weight of 430.88 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate
PubChem CID67376348
Molecular FormulaC20H18ClF3O3S
Molecular Weight430.88 g/mol
Exact Mass430.06
IUPAC Namemethyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate
SMILESC=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl
InChIInChI=1S/C20H18ClF3O3S/c1-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26-2/h3-9H,1,10-12H2,2H3
InChIKeyAARMRZWZFFFYMA-UHFFFAOYSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.88
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate (CID 67376348) is methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate is C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(CC(=O)OC)cc1Cl.
What is the InChIKey of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate?
The InChIKey is AARMRZWZFFFYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O3S/c1-13(11-27-16-6-4-15(5-7-16)20(22,23)24)12-28-18-8-3-14(9-17(18)21)10-19(25)26-2/h3-9H,1,10-12H2,2H3.
What are the key properties of methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate?
methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate has a molecular weight of 430.88 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]phenyl]acetate is sourced from PubChem (CID 67376348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).