2-[(4-dodecyl-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

C34H48F3NO9S — CID 101180167

IUPAC2-[(4-dodecyl-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
SMILESCCCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C34H48F3NO9S/c1-2-3-4-5-6-7-8-9-10-15-20-33(47-25-32(39)38-48(40,41)34(35,36)37)26-45-30-18-13-11-16-28(30)43-23-21-42-22-24-44-29-17-12-14-19-31(29)46-27-33/h11-14,16-19H,2-10,15,20-27H2,1H3,(H,38,39)
InChIKeyNCOSDXSAADJHDN-UHFFFAOYSA-N
MW703.82 g/mol
LogP6.96
Rot. Bonds15

About 2-[(4-dodecyl-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-dodecyl-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 101180167) has the molecular formula C34H48F3NO9S and a molecular weight of 703.82 g/mol. Its IUPAC name is 2-[(4-dodecyl-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-dodecyl-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 CID101180167
Molecular FormulaC34H48F3NO9S
Molecular Weight703.82 g/mol
Exact Mass703.30
IUPAC Name2-[(4-dodecyl-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
SMILESCCCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C34H48F3NO9S/c1-2-3-4-5-6-7-8-9-10-15-20-33(47-25-32(39)38-48(40,41)34(35,36)37)26-45-30-18-13-11-16-28(30)43-23-21-42-22-24-44-29-17-12-14-19-31(29)46-27-33/h11-14,16-19H,2-10,15,20-27H2,1H3,(H,38,39)
InChIKeyNCOSDXSAADJHDN-UHFFFAOYSA-N
XLogP6.96
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.82
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(4-dodecyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodecyl-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-dodecyl-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 101180167) is 2-[(4-dodecyl-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-dodecyl-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-dodecyl-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 CCCCCCCCCCCCC1(OCC(=O)NS(=O)(=O)C(F)(F)F)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 2-[(4-dodecyl-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 NCOSDXSAADJHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48F3NO9S/c1-2-3-4-5-6-7-8-9-10-15-20-33(47-25-32(39)38-48(40,41)34(35,36)37)26-45-30-18-13-11-16-28(30)43-23-21-42-22-24-44-29-17-12-14-19-31(29)46-27-33/h11-14,16-19H,2-10,15,20-27H2,1H3,(H,38,39).
What are the key properties of 2-[(4-dodecyl-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-dodecyl-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 703.82 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodecyl-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 101180167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).