N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide

C27H45NO2 — CID 10835676

IUPACN-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1c(C)ccc2c1OC(C)(C)C2
InChIInChI=1S/C27H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)28-25-22(2)19-20-23-21-27(3,4)30-26(23)25/h19-20H,5-18,21H2,1-4H3,(H,28,29)
InChIKeyCZKHKIWJFGVFMT-UHFFFAOYSA-N
MW415.66 g/mol
LogP8.13
Rot. Bonds15

About N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide

N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide (PubChem CID 10835676) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide.

Molecular Properties

Compound NameN-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide
PubChem CID10835676
Molecular FormulaC27H45NO2
Molecular Weight415.66 g/mol
Exact Mass415.35
IUPAC NameN-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1c(C)ccc2c1OC(C)(C)C2
InChIInChI=1S/C27H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)28-25-22(2)19-20-23-21-27(3,4)30-26(23)25/h19-20H,5-18,21H2,1-4H3,(H,28,29)
InChIKeyCZKHKIWJFGVFMT-UHFFFAOYSA-N
XLogP8.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.66
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The IUPAC name of N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide (CID 10835676) is N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide.
What is the SMILES notation for N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The canonical SMILES for N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1c(C)ccc2c1OC(C)(C)C2.
What is the InChIKey of N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The InChIKey is CZKHKIWJFGVFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)28-25-22(2)19-20-23-21-27(3,4)30-26(23)25/h19-20H,5-18,21H2,1-4H3,(H,28,29).
What are the key properties of N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide has a molecular weight of 415.66 g/mol, XLogP of 8.13, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,6-trimethyl-3H-1-benzofuran-7-yl)hexadecanamide is sourced from PubChem (CID 10835676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).