2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole

C27H44N2 — CID 57322626

IUPAC2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole
SMILESCCCCCCCCCCc1ccc(C(C)CCCC(CC)c2ncc[nH]2)cc1
InChIInChI=1S/C27H44N2/c1-4-6-7-8-9-10-11-12-15-24-17-19-26(20-18-24)23(3)14-13-16-25(5-2)27-28-21-22-29-27/h17-23,25H,4-16H2,1-3H3,(H,28,29)
InChIKeyOBPFHMRSNDJXAK-UHFFFAOYSA-N
MW396.66 g/mol
LogP8.56
Rot. Bonds16

About 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole

2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole (PubChem CID 57322626) has the molecular formula C27H44N2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole
PubChem CID57322626
Molecular FormulaC27H44N2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole
SMILESCCCCCCCCCCc1ccc(C(C)CCCC(CC)c2ncc[nH]2)cc1
InChIInChI=1S/C27H44N2/c1-4-6-7-8-9-10-11-12-15-24-17-19-26(20-18-24)23(3)14-13-16-25(5-2)27-28-21-22-29-27/h17-23,25H,4-16H2,1-3H3,(H,28,29)
InChIKeyOBPFHMRSNDJXAK-UHFFFAOYSA-N
XLogP8.56
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-heptan-3-yl]-1H-imidazole
CID 129190322
2-[8-(3-fluoro-4-heptylphenyl)nonan-4-yl]-1H-imidazole
CID 57127097
2-[7-(2-fluoro-4-octoxyphenyl)octan-3-yl]-1H-imidazole
CID 57212384
2-hexan-2-yl-1H-imidazole
CID 54215570
4-octan-2-ylphenol;4-octylphenol
CID 157081049
2-[6-(4-octoxyphenyl)octyl]-1H-imidazole
CID 57196263
4-(4-butylphenyl)pentan-1-amine
CID 82286120
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
5-decyl-2-[4-(4-phenylpentyl)phenyl]pyrimidine
CID 23361519
2-[(2R)-butan-2-yl]-1H-imidazole
CID 89008830
1-decan-2-yl-3-octylbenzene
CID 173491759
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole?
The IUPAC name of 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole (CID 57322626) is 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole.
What is the SMILES notation for 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole?
The canonical SMILES for 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole is CCCCCCCCCCc1ccc(C(C)CCCC(CC)c2ncc[nH]2)cc1.
What is the InChIKey of 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole?
The InChIKey is OBPFHMRSNDJXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2/c1-4-6-7-8-9-10-11-12-15-24-17-19-26(20-18-24)23(3)14-13-16-25(5-2)27-28-21-22-29-27/h17-23,25H,4-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole?
2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole has a molecular weight of 396.66 g/mol, XLogP of 8.56, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-decylphenyl)octan-3-yl]-1H-imidazole is sourced from PubChem (CID 57322626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).