[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate

C22H15NO3 — CID 76543899

IUPAC[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate
SMILESO=C(OC(=Cc1nc2ccccc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15NO3/c24-22(17-11-5-2-6-12-17)26-20(16-9-3-1-4-10-16)15-21-23-18-13-7-8-14-19(18)25-21/h1-15H
InChIKeyVHNUPJUVCRDHBZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP5.18
Rot. Bonds4

About [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate

[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate (PubChem CID 76543899) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate
PubChem CID76543899
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Name[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate
SMILESO=C(OC(=Cc1nc2ccccc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H15NO3/c24-22(17-11-5-2-6-12-17)26-20(16-9-3-1-4-10-16)15-21-23-18-13-7-8-14-19(18)25-21/h1-15H
InChIKeyVHNUPJUVCRDHBZ-UHFFFAOYSA-N
XLogP5.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate?
The IUPAC name of [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate (CID 76543899) is [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate.
What is the SMILES notation for [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate?
The canonical SMILES for [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate is O=C(OC(=Cc1nc2ccccc2o1)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate?
The InChIKey is VHNUPJUVCRDHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c24-22(17-11-5-2-6-12-17)26-20(16-9-3-1-4-10-16)15-21-23-18-13-7-8-14-19(18)25-21/h1-15H.
What are the key properties of [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate?
[2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate has a molecular weight of 341.37 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-yl)-1-phenylethenyl] benzoate is sourced from PubChem (CID 76543899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).