(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one

C25H22N2O2 — CID 40565961

About (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one

(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 40565961) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one
• PubChem CID: 40565961
• Molecular Formula: C25H22N2O2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.17
• IUPAC Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one
• SMILES: CC(C)(C)c1ccc(/C=C(\C(=O)c2cccnc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C25H22N2O2/c1-25(2,3)19-12-10-17(11-13-19)15-20(23(28)18-7-6-14-26-16-18)24-27-21-8-4-5-9-22(21)29-24/h4-16H,1-3H3/b20-15+
• InChIKey: LBWFQDJPFLZZRI-HMMYKYKNSA-N
• XLogP: 5.94
• TPSA: 55.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one?

The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one (CID 40565961) is (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one?

The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one is CC(C)(C)c1ccc(/C=C(\C(=O)c2cccnc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one?

The InChIKey is LBWFQDJPFLZZRI-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-25(2,3)19-12-10-17(11-13-19)15-20(23(28)18-7-6-14-26-16-18)24-27-21-8-4-5-9-22(21)29-24/h4-16H,1-3H3/b20-15+.

What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one?

(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 382.46 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 40565961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).