tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate

C27H34N2O2 — CID 68673044

IUPACtert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate
SMILESCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C27H34N2O2/c1-26(2,3)17-21-18-28-24(29-21)16-13-19-11-14-20(15-12-19)22-9-7-8-10-23(22)25(30)31-27(4,5)6/h7-12,14-15,18H,13,16-17H2,1-6H3,(H,28,29)
InChIKeyBOKYSDCIROHHIC-UHFFFAOYSA-N
MW418.58 g/mol
LogP6.41
Rot. Bonds6

About tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate

tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate (PubChem CID 68673044) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate
PubChem CID68673044
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Nametert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate
SMILESCC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C27H34N2O2/c1-26(2,3)17-21-18-28-24(29-21)16-13-19-11-14-20(15-12-19)22-9-7-8-10-23(22)25(30)31-27(4,5)6/h7-12,14-15,18H,13,16-17H2,1-6H3,(H,28,29)
InChIKeyBOKYSDCIROHHIC-UHFFFAOYSA-N
XLogP6.41
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate (CID 68673044) is tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate is CC(C)(C)Cc1cnc(CCc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)[nH]1.
What is the InChIKey of tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate?
The InChIKey is BOKYSDCIROHHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-26(2,3)17-21-18-28-24(29-21)16-13-19-11-14-20(15-12-19)22-9-7-8-10-23(22)25(30)31-27(4,5)6/h7-12,14-15,18H,13,16-17H2,1-6H3,(H,28,29).
What are the key properties of tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate?
tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate has a molecular weight of 418.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate is sourced from PubChem (CID 68673044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).