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

C32H28F6O4S — CID 22170890

IUPAC1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Sc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C32H28F6O4S/c1-3-39-19-41-27-15-9-23(21-5-11-25(12-6-21)31(33,34)35)17-29(27)43-30-18-24(10-16-28(30)42-20-40-4-2)22-7-13-26(14-8-22)32(36,37)38/h5-18H,3-4,19-20H2,1-2H3
InChIKeyONUHOEQWESLRKU-UHFFFAOYSA-N
MW622.63 g/mol
LogP9.95
Rot. Bonds12

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

1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 22170890) has the molecular formula C32H28F6O4S and a molecular weight of 622.63 g/mol. Its IUPAC name is 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID22170890
Molecular FormulaC32H28F6O4S
Molecular Weight622.63 g/mol
Exact Mass622.16
IUPAC Name1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Sc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC
InChIInChI=1S/C32H28F6O4S/c1-3-39-19-41-27-15-9-23(21-5-11-25(12-6-21)31(33,34)35)17-29(27)43-30-18-24(10-16-28(30)42-20-40-4-2)22-7-13-26(14-8-22)32(36,37)38/h5-18H,3-4,19-20H2,1-2H3
InChIKeyONUHOEQWESLRKU-UHFFFAOYSA-N
XLogP9.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 59.95
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-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 22170890) is 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene is CCOCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Sc1cc(-c2ccc(C(F)(F)F)cc2)ccc1OCOCC.
What is the InChIKey of 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is ONUHOEQWESLRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6O4S/c1-3-39-19-41-27-15-9-23(21-5-11-25(12-6-21)31(33,34)35)17-29(27)43-30-18-24(10-16-28(30)42-20-40-4-2)22-7-13-26(14-8-22)32(36,37)38/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene?
1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 622.63 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethoxy)-2-[2-(ethoxymethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 22170890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).