[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate

C20H21F3O3S — CID 122649287

IUPAC[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-12-9-13(20(22)23)17(10-15(12)21)25-11-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-10,20H,4-5,11H2,1-3H3
InChIKeyVIUUWPNQEVPSFT-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.94
Rot. Bonds8

About [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate

[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate (PubChem CID 122649287) has the molecular formula C20H21F3O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate.

Molecular Properties

Compound Name[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
PubChem CID122649287
Molecular FormulaC20H21F3O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate
SMILESCCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)F
InChIInChI=1S/C20H21F3O3S/c1-4-12-9-13(20(22)23)17(10-15(12)21)25-11-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-10,20H,4-5,11H2,1-3H3
InChIKeyVIUUWPNQEVPSFT-UHFFFAOYSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The IUPAC name of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate (CID 122649287) is [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate.
What is the SMILES notation for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The canonical SMILES for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate is CCC(=O)Oc1cccc(SC)c1COc1cc(F)c(CC)cc1C(F)F.
What is the InChIKey of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
The InChIKey is VIUUWPNQEVPSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O3S/c1-4-12-9-13(20(22)23)17(10-15(12)21)25-11-14-16(26-19(24)5-2)7-6-8-18(14)27-3/h6-10,20H,4-5,11H2,1-3H3.
What are the key properties of [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate?
[2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate has a molecular weight of 398.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(difluoromethyl)-4-ethyl-5-fluorophenoxy]methyl]-3-methylsulfanylphenyl] propanoate is sourced from PubChem (CID 122649287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).