2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide

C26H44ClNO2 — CID 3539927

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H44ClNO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)21-30-24-19-22(2)26(27)23(3)20-24/h19-20H,4-18,21H2,1-3H3,(H,28,29)
InChIKeyONKRBXMHSUTKQZ-UHFFFAOYSA-N
MW438.10 g/mol
LogP7.93
Rot. Bonds18

About 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide

2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide (PubChem CID 3539927) has the molecular formula C26H44ClNO2 and a molecular weight of 438.10 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
PubChem CID3539927
Molecular FormulaC26H44ClNO2
Molecular Weight438.10 g/mol
Exact Mass437.31
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C26H44ClNO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)21-30-24-19-22(2)26(27)23(3)20-24/h19-20H,4-18,21H2,1-3H3,(H,28,29)
InChIKeyONKRBXMHSUTKQZ-UHFFFAOYSA-N
XLogP7.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.10
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2268369
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538493
2-(2,5-dimethylphenoxy)-N-heptylacetamide
CID 3468528
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-(4-bromo-2,5-dimethylphenoxy)-N-heptylacetamide
CID 3901238
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide (CID 3539927) is 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide is CCCCCCCCCCCCCCCCNC(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide?
The InChIKey is ONKRBXMHSUTKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44ClNO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-25(29)21-30-24-19-22(2)26(27)23(3)20-24/h19-20H,4-18,21H2,1-3H3,(H,28,29).
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide?
2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide has a molecular weight of 438.10 g/mol, XLogP of 7.93, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-N-hexadecylacetamide is sourced from PubChem (CID 3539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).