2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole

C21H19N3O2 — CID 54027718

IUPAC2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESC(=Cc1ccccc1OCCCn1ccnc1)c1nc2ccccc2o1
InChIInChI=1S/C21H19N3O2/c1-3-8-19(25-15-5-13-24-14-12-22-16-24)17(6-1)10-11-21-23-18-7-2-4-9-20(18)26-21/h1-4,6-12,14,16H,5,13,15H2
InChIKeyLDJXXWVMOGVJSE-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.66
Rot. Bonds7

About 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole

2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole (PubChem CID 54027718) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole
PubChem CID54027718
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESC(=Cc1ccccc1OCCCn1ccnc1)c1nc2ccccc2o1
InChIInChI=1S/C21H19N3O2/c1-3-8-19(25-15-5-13-24-14-12-22-16-24)17(6-1)10-11-21-23-18-7-2-4-9-20(18)26-21/h1-4,6-12,14,16H,5,13,15H2
InChIKeyLDJXXWVMOGVJSE-UHFFFAOYSA-N
XLogP4.66
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 54546996
2-(3-imidazol-1-ylpropoxy)benzaldehyde;hydrochloride
CID 75531575
2-[(E)-2-[2-(3,4-dichlorobutoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 70394658
2-(2-imidazol-1-ylethoxy)benzaldehyde;hydrochloride
CID 75531590
2-[(E)-2-[4-(1-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole
CID 18435657
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
1-[3-[4-[(E)-2-phenylethenyl]phenoxy]propyl]imidazole
CID 67859856
1-[3-(1-chloronaphthalen-2-yl)oxypropyl]imidazole
CID 2994656
N-[[2-(3-imidazol-1-ylpropoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618453
1-[4-(2-phenylphenoxy)butyl]imidazole
CID 4998739
1-[4-(2-phenylmethoxyphenoxy)butyl]imidazole
CID 2995500
8-(3-imidazol-1-ylpropoxy)-2-methylquinoline
CID 75499778

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole (CID 54027718) is 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole is C(=Cc1ccccc1OCCCn1ccnc1)c1nc2ccccc2o1.
What is the InChIKey of 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole?
The InChIKey is LDJXXWVMOGVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-8-19(25-15-5-13-24-14-12-22-16-24)17(6-1)10-11-21-23-18-7-2-4-9-20(18)26-21/h1-4,6-12,14,16H,5,13,15H2.
What are the key properties of 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole?
2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole has a molecular weight of 345.40 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-imidazol-1-ylpropoxy)phenyl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 54027718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).