2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole

C21H14N2O3 — CID 16554443

IUPAC2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1/C=C/c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C21H14N2O3/c24-23(25)19-9-5-4-8-16(19)11-13-21-22-18-14-17(10-12-20(18)26-21)15-6-2-1-3-7-15/h1-14H/b13-11+
InChIKeyPEMZKWJYRWVLAT-ACCUITESSA-N
MW342.35 g/mol
LogP5.57
Rot. Bonds4

About 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole

2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole (PubChem CID 16554443) has the molecular formula C21H14N2O3 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
PubChem CID16554443
Molecular FormulaC21H14N2O3
Molecular Weight342.35 g/mol
Exact Mass342.10
IUPAC Name2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1/C=C/c1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C21H14N2O3/c24-23(25)19-9-5-4-8-16(19)11-13-21-22-18-14-17(10-12-20(18)26-21)15-6-2-1-3-7-15/h1-14H/b13-11+
InChIKeyPEMZKWJYRWVLAT-ACCUITESSA-N
XLogP5.57
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole (CID 16554443) is 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole is O=[N+]([O-])c1ccccc1/C=C/c1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole?
The InChIKey is PEMZKWJYRWVLAT-ACCUITESSA-N. The full InChI is InChI=1S/C21H14N2O3/c24-23(25)19-9-5-4-8-16(19)11-13-21-22-18-14-17(10-12-20(18)26-21)15-6-2-1-3-7-15/h1-14H/b13-11+.
What are the key properties of 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole?
2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole has a molecular weight of 342.35 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-nitrophenyl)ethenyl]-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 16554443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).