17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid

C27H42N2O2 — CID 69479264

IUPAC17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
SMILESCc1nc(CCCCCCCCCCCCCCCCC(=O)O)cn1-c1ccccc1
InChIInChI=1S/C27H42N2O2/c1-24-28-25(23-29(24)26-20-16-14-17-21-26)19-15-12-10-8-6-4-2-3-5-7-9-11-13-18-22-27(30)31/h14,16-17,20-21,23H,2-13,15,18-19,22H2,1H3,(H,30,31)
InChIKeyXTQHZTARZBITNT-UHFFFAOYSA-N
MW426.65 g/mol
LogP7.66
Rot. Bonds18

About 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid

17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid (PubChem CID 69479264) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid.

Molecular Properties

Compound Name17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
PubChem CID69479264
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid
SMILESCc1nc(CCCCCCCCCCCCCCCCC(=O)O)cn1-c1ccccc1
InChIInChI=1S/C27H42N2O2/c1-24-28-25(23-29(24)26-20-16-14-17-21-26)19-15-12-10-8-6-4-2-3-5-7-9-11-13-18-22-27(30)31/h14,16-17,20-21,23H,2-13,15,18-19,22H2,1H3,(H,30,31)
InChIKeyXTQHZTARZBITNT-UHFFFAOYSA-N
XLogP7.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(2-methyl-1-phenylimidazol-4-yl)undecanoic acid
CID 69479442
14-(2-methyl-1-phenylimidazol-4-yl)tetradecanoic acid
CID 69480323
9-(2-methyl-1-phenylimidazol-4-yl)nonanoic acid
CID 69479229
3-(2-methyl-1-phenylimidazol-4-yl)propanoic acid
CID 82288832
3-[1-(3-methoxyphenyl)-2-methylimidazol-4-yl]propanoic acid
CID 82301682
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949
5-(4-phenyl-1,2,4-triazol-3-yl)pentanoic acid
CID 62711798
6-(5-methyl-3-phenyltriazol-4-yl)hexanoic acid
CID 69480708
21-(5-methyl-3-phenyltriazol-4-yl)henicosanoic acid
CID 69480224
11-acridin-9-ylundecanoic acid
CID 10737446
2-methyl-4-undecylimidazole-1-carboxylic acid
CID 150630296
2-(3-methylphenoxy)-N-[2-(2-methyl-1-phenylimidazol-4-yl)ethyl]acetamide
CID 110711147

Frequently Asked Questions

What is the IUPAC name of 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid?
The IUPAC name of 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid (CID 69479264) is 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid.
What is the SMILES notation for 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid?
The canonical SMILES for 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid is Cc1nc(CCCCCCCCCCCCCCCCC(=O)O)cn1-c1ccccc1.
What is the InChIKey of 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid?
The InChIKey is XTQHZTARZBITNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-24-28-25(23-29(24)26-20-16-14-17-21-26)19-15-12-10-8-6-4-2-3-5-7-9-11-13-18-22-27(30)31/h14,16-17,20-21,23H,2-13,15,18-19,22H2,1H3,(H,30,31).
What are the key properties of 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid?
17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid has a molecular weight of 426.65 g/mol, XLogP of 7.66, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-methyl-1-phenylimidazol-4-yl)heptadecanoic acid is sourced from PubChem (CID 69479264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).