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-phenylmethoxyacetamide

C38H51NO8 — CID 10699422

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-phenylmethoxyacetamide
SMILESCCCCCCCCCCC1(OCC(=O)NOCc2ccccc2)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C38H51NO8/c1-2-3-4-5-6-7-8-16-23-38(46-29-37(40)39-47-28-32-17-10-9-11-18-32)30-44-35-21-14-12-19-33(35)42-26-24-41-25-27-43-34-20-13-15-22-36(34)45-31-38/h9-15,17-22H,2-8,16,23-31H2,1H3,(H,39,40)
InChIKeyALLQCUNINRVKJF-UHFFFAOYSA-N
MW649.82 g/mol
LogP7.47
Rot. Bonds15

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-phenylmethoxyacetamide

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-phenylmethoxyacetamide (PubChem CID 10699422) has the molecular formula C38H51NO8 and a molecular weight of 649.82 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-phenylmethoxyacetamide.

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-phenylmethoxyacetamide
PubChem CID10699422
Molecular FormulaC38H51NO8
Molecular Weight649.82 g/mol
Exact Mass649.36
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-phenylmethoxyacetamide
SMILESCCCCCCCCCCC1(OCC(=O)NOCc2ccccc2)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C38H51NO8/c1-2-3-4-5-6-7-8-16-23-38(46-29-37(40)39-47-28-32-17-10-9-11-18-32)30-44-35-21-14-12-19-33(35)42-26-24-41-25-27-43-34-20-13-15-22-36(34)45-31-38/h9-15,17-22H,2-8,16,23-31H2,1H3,(H,39,40)
InChIKeyALLQCUNINRVKJF-UHFFFAOYSA-N
XLogP7.47
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.82
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-phenylmethoxyacetamide with MolForge

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Related Compounds

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-hydroxyacetamide
CID 10792957
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]acetic acid
CID 14747268
N-phenylmethoxy-2-[(4-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 10531391
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
CID 14747267
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)-N-phenylmethoxytetradecanamide
CID 10652125
(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
CID 101111214
N-phenylmethoxyhexanamide
CID 60717350
2-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)octanoic acid
CID 12883222
ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
CID 11167412
2-ethoxy-N-phenylmethoxyacetamide
CID 60669074
ethyl 2-(4-hydroxy-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)acetate
CID 10993729
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486

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-phenylmethoxyacetamide?
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-phenylmethoxyacetamide (CID 10699422) 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-phenylmethoxyacetamide.
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-phenylmethoxyacetamide?
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-phenylmethoxyacetamide is CCCCCCCCCCC1(OCC(=O)NOCc2ccccc2)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-phenylmethoxyacetamide?
The InChIKey is ALLQCUNINRVKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51NO8/c1-2-3-4-5-6-7-8-16-23-38(46-29-37(40)39-47-28-32-17-10-9-11-18-32)30-44-35-21-14-12-19-33(35)42-26-24-41-25-27-43-34-20-13-15-22-36(34)45-31-38/h9-15,17-22H,2-8,16,23-31H2,1H3,(H,39,40).
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-phenylmethoxyacetamide?
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-phenylmethoxyacetamide has a molecular weight of 649.82 g/mol, XLogP of 7.47, 15 rotatable bonds, 1 hydrogen bond donors, and 8 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-phenylmethoxyacetamide is sourced from PubChem (CID 10699422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).