[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate

C18H22N2O3 — CID 11990194

IUPAC[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)22-11-7-10-16-13-20(14-19-16)12-15-8-5-4-6-9-15/h4-10,13-14H,11-12H2,1-3H3/b10-7+
InChIKeyYEDWXLAUOBHLKN-JXMROGBWSA-N
MW314.39 g/mol
LogP3.90
Rot. Bonds5

About [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate

[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate (PubChem CID 11990194) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate.

Molecular Properties

Compound Name[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate
PubChem CID11990194
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)22-11-7-10-16-13-20(14-19-16)12-15-8-5-4-6-9-15/h4-10,13-14H,11-12H2,1-3H3/b10-7+
InChIKeyYEDWXLAUOBHLKN-JXMROGBWSA-N
XLogP3.90
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] prop-2-ynoate
CID 53360015
1-benzyl-4-[(E)-3-prop-2-ynoxyprop-1-enyl]imidazole
CID 53360013
(E)-N-benzyl-3-(1-benzylimidazol-4-yl)prop-2-en-1-amine
CID 16663364
(2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010585
tert-butyl [(Z,4R)-4-hydroxy-4-phenylbut-2-enyl] carbonate
CID 11369081
2-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methylidene]-3,3-dimethylbutanoic acid
CID 175183750
(2-methyl-1-phenylpropan-2-yl) prop-2-enyl carbonate
CID 102038420
1-(1-benzylimidazol-4-yl)propan-1-one
CID 167005039
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
tert-butyl 3-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dihydropyrrole-1-carboxylate
CID 172585205
[(1S)-2-(1-benzylimidazol-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-triphenylphosphanium tetrafluoroborate
CID 57337387
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate?
The IUPAC name of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate (CID 11990194) is [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate.
What is the SMILES notation for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate?
The canonical SMILES for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate is CC(C)(C)OC(=O)OC/C=C/c1cn(Cc2ccccc2)cn1.
What is the InChIKey of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate?
The InChIKey is YEDWXLAUOBHLKN-JXMROGBWSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,3)23-17(21)22-11-7-10-16-13-20(14-19-16)12-15-8-5-4-6-9-15/h4-10,13-14H,11-12H2,1-3H3/b10-7+.
What are the key properties of [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate?
[(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate has a molecular weight of 314.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-benzylimidazol-4-yl)prop-2-enyl] tert-butyl carbonate is sourced from PubChem (CID 11990194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).