4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole

C28H24N2O — CID 53360012

IUPAC4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole
SMILESC#CCOC/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H24N2O/c1-2-20-31-21-12-19-27-22-30(23-29-27)28(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h1,3-19,22-23H,20-21H2/b19-12+
InChIKeyZVRLIZDISYFMQT-XDHOZWIPSA-N
MW404.51 g/mol
LogP5.39
Rot. Bonds8

About 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole

4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole (PubChem CID 53360012) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole.

Molecular Properties

Compound Name4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole
PubChem CID53360012
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole
SMILESC#CCOC/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C28H24N2O/c1-2-20-31-21-12-19-27-22-30(23-29-27)28(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h1,3-19,22-23H,20-21H2/b19-12+
InChIKeyZVRLIZDISYFMQT-XDHOZWIPSA-N
XLogP5.39
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole?
The IUPAC name of 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole (CID 53360012) is 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole.
What is the SMILES notation for 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole?
The canonical SMILES for 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole is C#CCOC/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole?
The InChIKey is ZVRLIZDISYFMQT-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H24N2O/c1-2-20-31-21-12-19-27-22-30(23-29-27)28(24-13-6-3-7-14-24,25-15-8-4-9-16-25)26-17-10-5-11-18-26/h1,3-19,22-23H,20-21H2/b19-12+.
What are the key properties of 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole?
4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole has a molecular weight of 404.51 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-prop-2-ynoxyprop-1-enyl]-1-tritylimidazole is sourced from PubChem (CID 53360012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).