N-phenylmethoxy-2-[[4-[3-(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]acetamide

C35H34F3NO8 — CID 15490467

IUPACN-phenylmethoxy-2-[[4-[3-(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]acetamide
SMILESO=C(COC1(c2cccc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1
InChIInChI=1S/C35H34F3NO8/c36-35(37,38)28-12-8-11-27(21-28)34(46-23-33(40)39-47-22-26-9-2-1-3-10-26)24-44-31-15-6-4-13-29(31)42-19-17-41-18-20-43-30-14-5-7-16-32(30)45-25-34/h1-16,21H,17-20,22-25H2,(H,39,40)
InChIKeyWVNDTCFFLWYMDC-UHFFFAOYSA-N
MW653.65 g/mol
LogP6.11
Rot. Bonds7

About N-phenylmethoxy-2-[[4-[3-(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]acetamide

N-phenylmethoxy-2-[[4-[3-(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]acetamide (PubChem CID 15490467) has the molecular formula C35H34F3NO8 and a molecular weight of 653.65 g/mol. Its IUPAC name is N-phenylmethoxy-2-[[4-[3-(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]acetamide.

Molecular Properties

Compound NameN-phenylmethoxy-2-[[4-[3-(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]acetamide
PubChem CID15490467
Molecular FormulaC35H34F3NO8
Molecular Weight653.65 g/mol
Exact Mass653.22
IUPAC NameN-phenylmethoxy-2-[[4-[3-(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]acetamide
SMILESO=C(COC1(c2cccc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1
InChIInChI=1S/C35H34F3NO8/c36-35(37,38)28-12-8-11-27(21-28)34(46-23-33(40)39-47-22-26-9-2-1-3-10-26)24-44-31-15-6-4-13-29(31)42-19-17-41-18-20-43-30-14-5-7-16-32(30)45-25-34/h1-16,21H,17-20,22-25H2,(H,39,40)
InChIKeyWVNDTCFFLWYMDC-UHFFFAOYSA-N
XLogP6.11
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.65
LogP ≤ 56.11
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 N-phenylmethoxy-2-[[4-[3-(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]acetamide?
The IUPAC name of N-phenylmethoxy-2-[[4-[3-(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]acetamide (CID 15490467) is N-phenylmethoxy-2-[[4-[3-(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]acetamide.
What is the SMILES notation for N-phenylmethoxy-2-[[4-[3-(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]acetamide?
The canonical SMILES for N-phenylmethoxy-2-[[4-[3-(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]acetamide is O=C(COC1(c2cccc(C(F)(F)F)c2)COc2ccccc2OCCOCCOc2ccccc2OC1)NOCc1ccccc1.
What is the InChIKey of N-phenylmethoxy-2-[[4-[3-(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]acetamide?
The InChIKey is WVNDTCFFLWYMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NO8/c36-35(37,38)28-12-8-11-27(21-28)34(46-23-33(40)39-47-22-26-9-2-1-3-10-26)24-44-31-15-6-4-13-29(31)42-19-17-41-18-20-43-30-14-5-7-16-32(30)45-25-34/h1-16,21H,17-20,22-25H2,(H,39,40).
What are the key properties of N-phenylmethoxy-2-[[4-[3-(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]acetamide?
N-phenylmethoxy-2-[[4-[3-(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]acetamide has a molecular weight of 653.65 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-2-[[4-[3-(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]acetamide is sourced from PubChem (CID 15490467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).