bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol

C75H89F9O14 — CID 91202269

IUPACbis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol
SMILESCC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(O)CCC(F)(F)F)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C26H31F3O5.C23H27F3O4/c2*1-25(2,19-5-9-21(10-6-19)31-14-23-16-33-23)18-3-7-20(8-4-18)30-13-22(11-12-26(27,28)29)32-15-24-17-34-24;1-22(2,17-5-9-20(10-6-17)29-14-21-15-30-21)16-3-7-19(8-4-16)28-13-18(27)11-12-23(24,25)26/h2*3-10,22-24H,11-17H2,1-2H3;3-10,18,21,27H,11-15H2,1-2H3
InChIKeyAYSNJLDIBRZJIS-UHFFFAOYSA-N
MW1385.50 g/mol
LogP15.46
Rot. Bonds36

About bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol

bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol (PubChem CID 91202269) has the molecular formula C75H89F9O14 and a molecular weight of 1385.50 g/mol. Its IUPAC name is bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol.

Molecular Properties

Compound Namebis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol
PubChem CID91202269
Molecular FormulaC75H89F9O14
Molecular Weight1385.50 g/mol
Exact Mass1384.61
IUPAC Namebis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol
SMILESCC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(O)CCC(F)(F)F)cc1)c1ccc(OCC2CO2)cc1
InChIInChI=1S/2C26H31F3O5.C23H27F3O4/c2*1-25(2,19-5-9-21(10-6-19)31-14-23-16-33-23)18-3-7-20(8-4-18)30-13-22(11-12-26(27,28)29)32-15-24-17-34-24;1-22(2,17-5-9-20(10-6-17)29-14-21-15-30-21)16-3-7-19(8-4-16)28-13-18(27)11-12-23(24,25)26/h2*3-10,22-24H,11-17H2,1-2H3;3-10,18,21,27H,11-15H2,1-2H3
InChIKeyAYSNJLDIBRZJIS-UHFFFAOYSA-N
XLogP15.46
TPSA156.72 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.50
LogP ≤ 515.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol?
The IUPAC name of bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol (CID 91202269) is bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol.
What is the SMILES notation for bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol?
The canonical SMILES for bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol is CC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(CCC(F)(F)F)OCC2CO2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(O)CCC(F)(F)F)cc1)c1ccc(OCC2CO2)cc1.
What is the InChIKey of bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol?
The InChIKey is AYSNJLDIBRZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31F3O5.C23H27F3O4/c2*1-25(2,19-5-9-21(10-6-19)31-14-23-16-33-23)18-3-7-20(8-4-18)30-13-22(11-12-26(27,28)29)32-15-24-17-34-24;1-22(2,17-5-9-20(10-6-17)29-14-21-15-30-21)16-3-7-19(8-4-16)28-13-18(27)11-12-23(24,25)26/h2*3-10,22-24H,11-17H2,1-2H3;3-10,18,21,27H,11-15H2,1-2H3.
What are the key properties of bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol?
bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol has a molecular weight of 1385.50 g/mol, XLogP of 15.46, 36 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[4-[2-[4-[5,5,5-trifluoro-2-(oxiran-2-ylmethoxy)pentoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane);5,5,5-trifluoro-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 91202269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).