1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene

C36H30F12O4S — CID 22170893

IUPAC1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(SC(c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H30F12O4S/c1-3-49-19-51-29-15-9-23(21-5-11-25(12-6-21)33(37,38)39)17-27(29)31(35(43,44)45)53-32(36(46,47)48)28-18-24(10-16-30(28)52-20-50-4-2)22-7-13-26(14-8-22)34(40,41)42/h5-18,31-32H,3-4,19-20H2,1-2H3
InChIKeyNAXPLJAPSNGCPH-UHFFFAOYSA-N
MW786.67 g/mol
LogP12.44
Rot. Bonds14

About 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene

1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 22170893) has the molecular formula C36H30F12O4S and a molecular weight of 786.67 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID22170893
Molecular FormulaC36H30F12O4S
Molecular Weight786.67 g/mol
Exact Mass786.17
IUPAC Name1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(SC(c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H30F12O4S/c1-3-49-19-51-29-15-9-23(21-5-11-25(12-6-21)33(37,38)39)17-27(29)31(35(43,44)45)53-32(36(46,47)48)28-18-24(10-16-30(28)52-20-50-4-2)22-7-13-26(14-8-22)34(40,41)42/h5-18,31-32H,3-4,19-20H2,1-2H3
InChIKeyNAXPLJAPSNGCPH-UHFFFAOYSA-N
XLogP12.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.67
LogP ≤ 512.44
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-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene (CID 22170893) is 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C(SC(c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is NAXPLJAPSNGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F12O4S/c1-3-49-19-51-29-15-9-23(21-5-11-25(12-6-21)33(37,38)39)17-27(29)31(35(43,44)45)53-32(36(46,47)48)28-18-24(10-16-30(28)52-20-50-4-2)22-7-13-26(14-8-22)34(40,41)42/h5-18,31-32H,3-4,19-20H2,1-2H3.
What are the key properties of 1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene?
1-(ethoxymethoxy)-2-[1-[1-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 786.67 g/mol, XLogP of 12.44, 14 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]-2,2,2-trifluoroethyl]sulfanyl-2,2,2-trifluoroethyl]-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 22170893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).