2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid

C20H19F3O5S — CID 11750720

IUPAC2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H19F3O5S/c1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25)
InChIKeyZNGHNRMWUHQCML-UHFFFAOYSA-N
MW428.43 g/mol
LogP5.08
Rot. Bonds10

About 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid (PubChem CID 11750720) has the molecular formula C20H19F3O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
PubChem CID11750720
Molecular FormulaC20H19F3O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC Name2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid
SMILESC=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H19F3O5S/c1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25)
InChIKeyZNGHNRMWUHQCML-UHFFFAOYSA-N
XLogP5.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid (CID 11750720) is 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid is C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
The InChIKey is ZNGHNRMWUHQCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5S/c1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25/h3-9H,1,10-12H2,2H3,(H,24,25).
What are the key properties of 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid has a molecular weight of 428.43 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 11750720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).