2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one

C26H24N2O2 — CID 2911490

About 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 2911490) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
• PubChem CID: 2911490
• Molecular Formula: C26H24N2O2
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.18
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one
• SMILES: CCN(CC)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C26H24N2O2/c1-3-28(4-2)21-16-14-19(15-17-21)18-22(25(29)20-10-6-5-7-11-20)26-27-23-12-8-9-13-24(23)30-26/h5-18H,3-4H2,1-2H3
• InChIKey: QQDGUNJNESUJKZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one (CID 2911490) is 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one is CCN(CC)c1ccc(C=C(C(=O)c2ccccc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?

The InChIKey is QQDGUNJNESUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-28(4-2)21-16-14-19(15-17-21)18-22(25(29)20-10-6-5-7-11-20)26-27-23-12-8-9-13-24(23)30-26/h5-18H,3-4H2,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 396.49 g/mol, XLogP of 6.10, 7 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)-3-[4-(diethylamino)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2911490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).