1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene

C20H23F3O4S — CID 138977221

IUPAC1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene
SMILESCOc1ccc(C(c2c(OC)cc(OC)cc2OC)C(C)SC(F)(F)F)cc1
InChIInChI=1S/C20H23F3O4S/c1-12(28-20(21,22)23)18(13-6-8-14(24-2)9-7-13)19-16(26-4)10-15(25-3)11-17(19)27-5/h6-12,18H,1-5H3
InChIKeyVUGJJYKMXGCXJF-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.49
Rot. Bonds8

About 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene

1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene (PubChem CID 138977221) has the molecular formula C20H23F3O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene
PubChem CID138977221
Molecular FormulaC20H23F3O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene
SMILESCOc1ccc(C(c2c(OC)cc(OC)cc2OC)C(C)SC(F)(F)F)cc1
InChIInChI=1S/C20H23F3O4S/c1-12(28-20(21,22)23)18(13-6-8-14(24-2)9-7-13)19-16(26-4)10-15(25-3)11-17(19)27-5/h6-12,18H,1-5H3
InChIKeyVUGJJYKMXGCXJF-UHFFFAOYSA-N
XLogP5.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene 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 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene (CID 138977221) is 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene is COc1ccc(C(c2c(OC)cc(OC)cc2OC)C(C)SC(F)(F)F)cc1.
What is the InChIKey of 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene?
The InChIKey is VUGJJYKMXGCXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4S/c1-12(28-20(21,22)23)18(13-6-8-14(24-2)9-7-13)19-16(26-4)10-15(25-3)11-17(19)27-5/h6-12,18H,1-5H3.
What are the key properties of 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene?
1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene has a molecular weight of 416.46 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[1-(4-methoxyphenyl)-2-(trifluoromethylsulfanyl)propyl]benzene is sourced from PubChem (CID 138977221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).