2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

C32H44F3NO9S — CID 102091223

IUPAC2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C32H44F3NO9S/c1-2-3-4-5-6-7-8-13-18-31(45-23-30(37)36-46(38,39)32(33,34)35)24-43-28-16-11-9-14-26(28)41-21-19-40-20-22-42-27-15-10-12-17-29(27)44-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,36,37)
InChIKeyJDANKCWEYQCPPW-UHFFFAOYSA-N
MW675.76 g/mol
LogP6.18
Rot. Bonds13

About 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 102091223) has the molecular formula C32H44F3NO9S and a molecular weight of 675.76 g/mol. Its IUPAC name is 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID102091223
Molecular FormulaC32H44F3NO9S
Molecular Weight675.76 g/mol
Exact Mass675.27
IUPAC Name2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C32H44F3NO9S/c1-2-3-4-5-6-7-8-13-18-31(45-23-30(37)36-46(38,39)32(33,34)35)24-43-28-16-11-9-14-26(28)41-21-19-40-20-22-42-27-15-10-12-17-29(27)44-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,36,37)
InChIKeyJDANKCWEYQCPPW-UHFFFAOYSA-N
XLogP6.18
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-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-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (CID 102091223) is 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is CCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is JDANKCWEYQCPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3NO9S/c1-2-3-4-5-6-7-8-13-18-31(45-23-30(37)36-46(38,39)32(33,34)35)24-43-28-16-11-9-14-26(28)41-21-19-40-20-22-42-27-15-10-12-17-29(27)44-25-31/h9-12,14-17H,2-8,13,18-25H2,1H3,(H,36,37).
What are the key properties of 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 675.76 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 102091223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).