benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate

C24H28N2O2 — CID 90921024

IUPACbenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
SMILESCc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26)
InChIKeyVJIOXAJLLAFPLX-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.72
Rot. Bonds6

About benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate

benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate (PubChem CID 90921024) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
PubChem CID90921024
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namebenzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate
SMILESCc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1
InChIInChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26)
InChIKeyVJIOXAJLLAFPLX-UHFFFAOYSA-N
XLogP5.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate (CID 90921024) is benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate is Cc1ccc(CCC(C)(C)C)cc1-c1ncc(C(=O)OCc2ccccc2)[nH]1.
What is the InChIKey of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
The InChIKey is VJIOXAJLLAFPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17-10-11-18(12-13-24(2,3)4)14-20(17)22-25-15-21(26-22)23(27)28-16-19-8-6-5-7-9-19/h5-11,14-15H,12-13,16H2,1-4H3,(H,25,26).
What are the key properties of benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate?
benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-(3,3-dimethylbutyl)-2-methylphenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 90921024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).