2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole

C31H42F2N2 — CID 57107616

IUPAC2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole
SMILESCCCCCCCCCc1ccc(-c2ncc[nH]2)c(-c2ccc(CCCCCCC)c(F)c2F)c1
InChIInChI=1S/C31H42F2N2/c1-3-5-7-9-10-12-13-15-24-17-19-27(31-34-21-22-35-31)28(23-24)26-20-18-25(29(32)30(26)33)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35)
InChIKeyLFAOZMPQOWUPAS-UHFFFAOYSA-N
MW480.69 g/mol
LogP9.83
Rot. Bonds16

About 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole

2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole (PubChem CID 57107616) has the molecular formula C31H42F2N2 and a molecular weight of 480.69 g/mol. Its IUPAC name is 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole
PubChem CID57107616
Molecular FormulaC31H42F2N2
Molecular Weight480.69 g/mol
Exact Mass480.33
IUPAC Name2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole
SMILESCCCCCCCCCc1ccc(-c2ncc[nH]2)c(-c2ccc(CCCCCCC)c(F)c2F)c1
InChIInChI=1S/C31H42F2N2/c1-3-5-7-9-10-12-13-15-24-17-19-27(31-34-21-22-35-31)28(23-24)26-20-18-25(29(32)30(26)33)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35)
InChIKeyLFAOZMPQOWUPAS-UHFFFAOYSA-N
XLogP9.83
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 59.83
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole?
The IUPAC name of 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole (CID 57107616) is 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole.
What is the SMILES notation for 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole?
The canonical SMILES for 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole is CCCCCCCCCc1ccc(-c2ncc[nH]2)c(-c2ccc(CCCCCCC)c(F)c2F)c1.
What is the InChIKey of 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole?
The InChIKey is LFAOZMPQOWUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2/c1-3-5-7-9-10-12-13-15-24-17-19-27(31-34-21-22-35-31)28(23-24)26-20-18-25(29(32)30(26)33)16-14-11-8-6-4-2/h17-23H,3-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole?
2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole has a molecular weight of 480.69 g/mol, XLogP of 9.83, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluoro-4-heptylphenyl)-4-nonylphenyl]-1H-imidazole is sourced from PubChem (CID 57107616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).