1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid

C23H40N2O3 — CID 175228769

IUPAC1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1c2ccoc2N(C)C1C(=O)O
InChIInChI=1S/C23H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-17-19-28-22(20)24(2)21(25)23(26)27/h17,19,21H,3-16,18H2,1-2H3,(H,26,27)
InChIKeyVIXDWWWUICILIM-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.43
Rot. Bonds16

About 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid

1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid (PubChem CID 175228769) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid.

Molecular Properties

Compound Name1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
PubChem CID175228769
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Name1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCN1c2ccoc2N(C)C1C(=O)O
InChIInChI=1S/C23H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-17-19-28-22(20)24(2)21(25)23(26)27/h17,19,21H,3-16,18H2,1-2H3,(H,26,27)
InChIKeyVIXDWWWUICILIM-UHFFFAOYSA-N
XLogP6.43
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The IUPAC name of 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid (CID 175228769) is 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid.
What is the SMILES notation for 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The canonical SMILES for 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid is CCCCCCCCCCCCCCCCN1c2ccoc2N(C)C1C(=O)O.
What is the InChIKey of 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
The InChIKey is VIXDWWWUICILIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20-17-19-28-22(20)24(2)21(25)23(26)27/h17,19,21H,3-16,18H2,1-2H3,(H,26,27).
What are the key properties of 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid?
1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid has a molecular weight of 392.58 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methyl-2H-furo[2,3-d]imidazole-2-carboxylic acid is sourced from PubChem (CID 175228769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).