2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

C31H42F3NO8S — CID 100982469

IUPAC2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCCOc2ccccc2OC1
InChIInChI=1S/C31H42F3NO8S/c1-2-3-4-5-6-7-8-13-19-30(43-22-29(36)35-44(37,38)31(32,33)34)23-41-27-17-11-9-15-25(27)39-20-14-21-40-26-16-10-12-18-28(26)42-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,35,36)
InChIKeyVNRHOOILZREHGK-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.56
Rot. Bonds13

About 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 100982469) has the molecular formula C31H42F3NO8S and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID100982469
Molecular FormulaC31H42F3NO8S
Molecular Weight645.74 g/mol
Exact Mass645.26
IUPAC Name2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCCOc2ccccc2OC1
InChIInChI=1S/C31H42F3NO8S/c1-2-3-4-5-6-7-8-13-19-30(43-22-29(36)35-44(37,38)31(32,33)34)23-41-27-17-11-9-15-25(27)39-20-14-21-40-26-16-10-12-18-28(26)42-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,35,36)
InChIKeyVNRHOOILZREHGK-UHFFFAOYSA-N
XLogP6.56
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (CID 100982469) is 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is CCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is VNRHOOILZREHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO8S/c1-2-3-4-5-6-7-8-13-19-30(43-22-29(36)35-44(37,38)31(32,33)34)23-41-27-17-11-9-15-25(27)39-20-14-21-40-26-16-10-12-18-28(26)42-24-30/h9-12,15-18H,2-8,13-14,19-24H2,1H3,(H,35,36).
What are the key properties of 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 645.74 g/mol, XLogP of 6.56, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 100982469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).