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

C26H43NO2 — CID 10834917

IUPACN-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C26H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(28)27-23-19-17-18-22-21-26(2,3)29-25(22)23/h17-19H,4-16,20-21H2,1-3H3,(H,27,28)
InChIKeyQXIULNHFGSGIHD-UHFFFAOYSA-N
MW401.64 g/mol
LogP7.82
Rot. Bonds15

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

N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide (PubChem CID 10834917) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide
PubChem CID10834917
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC NameN-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C26H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(28)27-23-19-17-18-22-21-26(2,3)29-25(22)23/h17-19H,4-16,20-21H2,1-3H3,(H,27,28)
InChIKeyQXIULNHFGSGIHD-UHFFFAOYSA-N
XLogP7.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.82
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-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The IUPAC name of N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide (CID 10834917) is N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide.
What is the SMILES notation for N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The canonical SMILES for N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cccc2c1OC(C)(C)C2.
What is the InChIKey of N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
The InChIKey is QXIULNHFGSGIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24(28)27-23-19-17-18-22-21-26(2,3)29-25(22)23/h17-19H,4-16,20-21H2,1-3H3,(H,27,28).
What are the key properties of N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide?
N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide has a molecular weight of 401.64 g/mol, XLogP of 7.82, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3H-1-benzofuran-7-yl)hexadecanamide is sourced from PubChem (CID 10834917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).