2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

C34H48F3NO10S — CID 100982464

IUPAC2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOCCOc2ccccc2OC1
InChIInChI=1S/C34H48F3NO10S/c1-2-3-4-5-6-7-8-13-18-33(48-25-32(39)38-49(40,41)34(35,36)37)26-46-30-16-11-9-14-28(30)44-23-21-42-19-20-43-22-24-45-29-15-10-12-17-31(29)47-27-33/h9-12,14-17H,2-8,13,18-27H2,1H3,(H,38,39)
InChIKeyHHXHBEVRQGCUFA-UHFFFAOYSA-N
MW719.82 g/mol
LogP6.20
Rot. Bonds13

About 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide

2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 100982464) has the molecular formula C34H48F3NO10S and a molecular weight of 719.82 g/mol. Its IUPAC name is 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID100982464
Molecular FormulaC34H48F3NO10S
Molecular Weight719.82 g/mol
Exact Mass719.30
IUPAC Name2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOCCOc2ccccc2OC1
InChIInChI=1S/C34H48F3NO10S/c1-2-3-4-5-6-7-8-13-18-33(48-25-32(39)38-49(40,41)34(35,36)37)26-46-30-16-11-9-14-28(30)44-23-21-42-19-20-43-22-24-45-29-15-10-12-17-31(29)47-27-33/h9-12,14-17H,2-8,13,18-27H2,1H3,(H,38,39)
InChIKeyHHXHBEVRQGCUFA-UHFFFAOYSA-N
XLogP6.20
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.82
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-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-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide (CID 100982464) is 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is CCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is HHXHBEVRQGCUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F3NO10S/c1-2-3-4-5-6-7-8-13-18-33(48-25-32(39)38-49(40,41)34(35,36)37)26-46-30-16-11-9-14-28(30)44-23-21-42-19-20-43-22-24-45-29-15-10-12-17-31(29)47-27-33/h9-12,14-17H,2-8,13,18-27H2,1H3,(H,38,39).
What are the key properties of 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide?
2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 719.82 g/mol, XLogP of 6.20, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-decyl-2,6,13,16,19,22-hexaoxatricyclo[21.4.0.07,12]heptacosa-1(27),7,9,11,23,25-hexaen-4-yl)oxy]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 100982464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).