2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid

C28H46N2O3 — CID 175228970

IUPAC2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCN1C=C(C(O)c2ccccc2C(=O)O)N(C)C1
InChIInChI=1S/C28H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-22-26(29(2)23-30)27(31)24-19-16-17-20-25(24)28(32)33/h16-17,19-20,22,27,31H,3-15,18,21,23H2,1-2H3,(H,32,33)
InChIKeyGMKAKXKKLZCDRS-UHFFFAOYSA-N
MW458.69 g/mol
LogP6.95
Rot. Bonds18

About 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid

2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid (PubChem CID 175228970) has the molecular formula C28H46N2O3 and a molecular weight of 458.69 g/mol. Its IUPAC name is 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid
PubChem CID175228970
Molecular FormulaC28H46N2O3
Molecular Weight458.69 g/mol
Exact Mass458.35
IUPAC Name2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid
SMILESCCCCCCCCCCCCCCCCN1C=C(C(O)c2ccccc2C(=O)O)N(C)C1
InChIInChI=1S/C28H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-22-26(29(2)23-30)27(31)24-19-16-17-20-25(24)28(32)33/h16-17,19-20,22,27,31H,3-15,18,21,23H2,1-2H3,(H,32,33)
InChIKeyGMKAKXKKLZCDRS-UHFFFAOYSA-N
XLogP6.95
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decane;phthalic acid
CID 158763790
1-butyl-3-methyl-2H-imidazole;phthalic acid
CID 175355843
docosane;2-hydroxybenzoic acid
CID 161423500
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-[(1S)-1-[2-(4-methylpiperazin-1-yl)acetyl]oxypentyl]benzoic acid
CID 71606430
2-(1-ethoxy-1-oxoheptan-3-yl)benzoic acid
CID 154081112
benzoic acid;1-methyl-3-nonyl-2H-imidazole
CID 175229008
2-[(1S)-1-acetyloxypentyl]benzoic acid
CID 71606428
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-docosan-11-ylphthalic acid
CID 67127150
2-[hydroxy-(4-propan-2-ylphenyl)methyl]benzoic acid
CID 61023494

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid?
The IUPAC name of 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid (CID 175228970) is 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid.
What is the SMILES notation for 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid?
The canonical SMILES for 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid is CCCCCCCCCCCCCCCCN1C=C(C(O)c2ccccc2C(=O)O)N(C)C1.
What is the InChIKey of 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid?
The InChIKey is GMKAKXKKLZCDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-22-26(29(2)23-30)27(31)24-19-16-17-20-25(24)28(32)33/h16-17,19-20,22,27,31H,3-15,18,21,23H2,1-2H3,(H,32,33).
What are the key properties of 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid?
2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid has a molecular weight of 458.69 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hexadecyl-3-methyl-2H-imidazol-4-yl)-hydroxymethyl]benzoic acid is sourced from PubChem (CID 175228970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).