2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole

C23H23N3O2 — CID 54546996

IUPAC2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESCC(CCCOc1ccccc1C=Cc1nc2ccccc2o1)n1ccnc1
InChIInChI=1S/C23H23N3O2/c1-18(26-15-14-24-17-26)7-6-16-27-21-10-4-2-8-19(21)12-13-23-25-20-9-3-5-11-22(20)28-23/h2-5,8-15,17-18H,6-7,16H2,1H3
InChIKeyZHFJSJWWIRWZMP-UHFFFAOYSA-N
MW373.46 g/mol
LogP5.61
Rot. Bonds8

About 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole

2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole (PubChem CID 54546996) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole
PubChem CID54546996
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole
SMILESCC(CCCOc1ccccc1C=Cc1nc2ccccc2o1)n1ccnc1
InChIInChI=1S/C23H23N3O2/c1-18(26-15-14-24-17-26)7-6-16-27-21-10-4-2-8-19(21)12-13-23-25-20-9-3-5-11-22(20)28-23/h2-5,8-15,17-18H,6-7,16H2,1H3
InChIKeyZHFJSJWWIRWZMP-UHFFFAOYSA-N
XLogP5.61
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole (CID 54546996) is 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole is CC(CCCOc1ccccc1C=Cc1nc2ccccc2o1)n1ccnc1.
What is the InChIKey of 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole?
The InChIKey is ZHFJSJWWIRWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-18(26-15-14-24-17-26)7-6-16-27-21-10-4-2-8-19(21)12-13-23-25-20-9-3-5-11-22(20)28-23/h2-5,8-15,17-18H,6-7,16H2,1H3.
What are the key properties of 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole?
2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole has a molecular weight of 373.46 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-imidazol-1-ylpentoxy)phenyl]ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 54546996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).