2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine

C33H37F3N2O5S — CID 87412785

IUPAC2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine
SMILES[H]/N=C(\c1ccc(OCCCOc2ccc(/C3=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C33H37F3N2O5S/c1-20(2)25-18-28(21(3)4)31-29(19-25)22(5)17-30(38-43-44(31,39)40)23-7-11-26(12-8-23)41-15-6-16-42-27-13-9-24(10-14-27)32(37)33(34,35)36/h7-14,18-22,37H,6,15-17H2,1-5H3/b37-32+,38-30+
InChIKeyWYUWBLCWRGPBJH-ZFUNWFEXSA-N
MW630.73 g/mol
LogP8.33
Rot. Bonds10

About 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine

2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine (PubChem CID 87412785) has the molecular formula C33H37F3N2O5S and a molecular weight of 630.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine
PubChem CID87412785
Molecular FormulaC33H37F3N2O5S
Molecular Weight630.73 g/mol
Exact Mass630.24
IUPAC Name2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine
SMILES[H]/N=C(\c1ccc(OCCCOc2ccc(/C3=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C33H37F3N2O5S/c1-20(2)25-18-28(21(3)4)31-29(19-25)22(5)17-30(38-43-44(31,39)40)23-7-11-26(12-8-23)41-15-6-16-42-27-13-9-24(10-14-27)32(37)33(34,35)36/h7-14,18-22,37H,6,15-17H2,1-5H3/b37-32+,38-30+
InChIKeyWYUWBLCWRGPBJH-ZFUNWFEXSA-N
XLogP8.33
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine?
The IUPAC name of 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine (CID 87412785) is 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine is [H]/N=C(\c1ccc(OCCCOc2ccc(/C3=N/OS(=O)(=O)c4c(C(C)C)cc(C(C)C)cc4C(C)C3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine?
The InChIKey is WYUWBLCWRGPBJH-ZFUNWFEXSA-N. The full InChI is InChI=1S/C33H37F3N2O5S/c1-20(2)25-18-28(21(3)4)31-29(19-25)22(5)17-30(38-43-44(31,39)40)23-7-11-26(12-8-23)41-15-6-16-42-27-13-9-24(10-14-27)32(37)33(34,35)36/h7-14,18-22,37H,6,15-17H2,1-5H3/b37-32+,38-30+.
What are the key properties of 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine?
2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine has a molecular weight of 630.73 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[3-[4-[(3E)-6-methyl-1,1-dioxo-8,10-di(propan-2-yl)-5,6-dihydro-2,1λ6,3-benzoxathiazocin-4-yl]phenoxy]propoxy]phenyl]ethanimine is sourced from PubChem (CID 87412785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).