(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile

C18H12N2O — CID 936442

IUPAC(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C18H12N2O/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H/b9-6+,15-10+
InChIKeyCGYZDLCLMPVRJR-UJHPFZFGSA-N
MW272.31 g/mol
LogP4.45
Rot. Bonds3

About (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile

(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile (PubChem CID 936442) has the molecular formula C18H12N2O and a molecular weight of 272.31 g/mol. Its IUPAC name is (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
PubChem CID936442
Molecular FormulaC18H12N2O
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Name(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
SMILESN#C/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C18H12N2O/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H/b9-6+,15-10+
InChIKeyCGYZDLCLMPVRJR-UJHPFZFGSA-N
XLogP4.45
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile (CID 936442) is (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile is N#C/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1.
What is the InChIKey of (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile?
The InChIKey is CGYZDLCLMPVRJR-UJHPFZFGSA-N. The full InChI is InChI=1S/C18H12N2O/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H/b9-6+,15-10+.
What are the key properties of (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile?
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile has a molecular weight of 272.31 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 936442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).