2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide

C36H33F6NO8 — CID 15490471

IUPAC2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide
SMILESO=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1
InChIInChI=1S/C36H33F6NO8/c37-35(38,39)27-18-26(19-28(20-27)36(40,41)42)34(50-22-33(44)43-51-21-25-8-2-1-3-9-25)23-48-31-12-6-4-10-29(31)46-16-14-45-15-17-47-30-11-5-7-13-32(30)49-24-34/h1-13,18-20H,14-17,21-24H2,(H,43,44)
InChIKeyCJNRSXJPTXYTRO-UHFFFAOYSA-N
MW721.65 g/mol
LogP7.13
Rot. Bonds7

About 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide

2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide (PubChem CID 15490471) has the molecular formula C36H33F6NO8 and a molecular weight of 721.65 g/mol. Its IUPAC name is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide.

Molecular Properties

Compound Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide
PubChem CID15490471
Molecular FormulaC36H33F6NO8
Molecular Weight721.65 g/mol
Exact Mass721.21
IUPAC Name2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide
SMILESO=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1
InChIInChI=1S/C36H33F6NO8/c37-35(38,39)27-18-26(19-28(20-27)36(40,41)42)34(50-22-33(44)43-51-21-25-8-2-1-3-9-25)23-48-31-12-6-4-10-29(31)46-16-14-45-15-17-47-30-11-5-7-13-32(30)49-24-34/h1-13,18-20H,14-17,21-24H2,(H,43,44)
InChIKeyCJNRSXJPTXYTRO-UHFFFAOYSA-N
XLogP7.13
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide?
The IUPAC name of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide (CID 15490471) is 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide.
What is the SMILES notation for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide?
The canonical SMILES for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide is O=C(COC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1.
What is the InChIKey of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide?
The InChIKey is CJNRSXJPTXYTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6NO8/c37-35(38,39)27-18-26(19-28(20-27)36(40,41)42)34(50-22-33(44)43-51-21-25-8-2-1-3-9-25)23-48-31-12-6-4-10-29(31)46-16-14-45-15-17-47-30-11-5-7-13-32(30)49-24-34/h1-13,18-20H,14-17,21-24H2,(H,43,44).
What are the key properties of 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide?
2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide has a molecular weight of 721.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,5-bis(trifluoromethyl)phenyl]-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl]oxy]-N-phenylmethoxyacetamide is sourced from PubChem (CID 15490471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).