1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene

C38H40F6O4S — CID 87918713

IUPAC1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CCCSCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C38H40F6O4S/c1-3-45-25-47-35-19-13-29(27-9-15-33(16-10-27)37(39,40)41)23-31(35)7-5-21-49-22-6-8-32-24-30(14-20-36(32)48-26-46-4-2)28-11-17-34(18-12-28)38(42,43)44/h9-20,23-24H,3-8,21-22,25-26H2,1-2H3
InChIKeyNIPSJAIZJZXEBT-UHFFFAOYSA-N
MW706.79 g/mol
LogP11.10
Rot. Bonds18

About 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene

1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 87918713) has the molecular formula C38H40F6O4S and a molecular weight of 706.79 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID87918713
Molecular FormulaC38H40F6O4S
Molecular Weight706.79 g/mol
Exact Mass706.26
IUPAC Name1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CCCSCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C38H40F6O4S/c1-3-45-25-47-35-19-13-29(27-9-15-33(16-10-27)37(39,40)41)23-31(35)7-5-21-49-22-6-8-32-24-30(14-20-36(32)48-26-46-4-2)28-11-17-34(18-12-28)38(42,43)44/h9-20,23-24H,3-8,21-22,25-26H2,1-2H3
InChIKeyNIPSJAIZJZXEBT-UHFFFAOYSA-N
XLogP11.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 511.10
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene (CID 87918713) is 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1CCCSCCCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC.
What is the InChIKey of 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is NIPSJAIZJZXEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6O4S/c1-3-45-25-47-35-19-13-29(27-9-15-33(16-10-27)37(39,40)41)23-31(35)7-5-21-49-22-6-8-32-24-30(14-20-36(32)48-26-46-4-2)28-11-17-34(18-12-28)38(42,43)44/h9-20,23-24H,3-8,21-22,25-26H2,1-2H3.
What are the key properties of 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene?
1-(ethoxymethoxy)-2-[3-[3-[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 11.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethoxy)-2-[3-[3-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]propylsulfanyl]propyl]-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 87918713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).