1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene

C38H40F6O4S — CID 87918712

IUPAC1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CC)SC(CC)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C38H40F6O4S/c1-5-35(31-21-27(13-19-33(31)47-23-45-7-3)25-9-15-29(16-10-25)37(39,40)41)49-36(6-2)32-22-28(14-20-34(32)48-24-46-8-4)26-11-17-30(18-12-26)38(42,43)44/h9-22,35-36H,5-8,23-24H2,1-4H3
InChIKeyLIBAXDHVIGVFSL-UHFFFAOYSA-N
MW706.79 g/mol
LogP12.14
Rot. Bonds16

About 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene

1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 87918712) has the molecular formula C38H40F6O4S and a molecular weight of 706.79 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID87918712
Molecular FormulaC38H40F6O4S
Molecular Weight706.79 g/mol
Exact Mass706.26
IUPAC Name1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CC)SC(CC)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C38H40F6O4S/c1-5-35(31-21-27(13-19-33(31)47-23-45-7-3)25-9-15-29(16-10-25)37(39,40)41)49-36(6-2)32-22-28(14-20-34(32)48-24-46-8-4)26-11-17-30(18-12-26)38(42,43)44/h9-22,35-36H,5-8,23-24H2,1-4H3
InChIKeyLIBAXDHVIGVFSL-UHFFFAOYSA-N
XLogP12.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]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-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene (CID 87918712) is 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(CC)SC(CC)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC.
What is the InChIKey of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is LIBAXDHVIGVFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6O4S/c1-5-35(31-21-27(13-19-33(31)47-23-45-7-3)25-9-15-29(16-10-25)37(39,40)41)49-36(6-2)32-22-28(14-20-34(32)48-24-46-8-4)26-11-17-30(18-12-26)38(42,43)44/h9-22,35-36H,5-8,23-24H2,1-4H3.
What are the key properties of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 706.79 g/mol, XLogP of 12.14, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87918712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).