2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one

C27H25NO2 — CID 3745772

About 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 3745772) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• PubChem CID: 3745772
• Molecular Formula: C27H25NO2
• Molecular Weight: 395.50 g/mol
• Exact Mass: 395.19
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
• SMILES: Cc1ccc(C(=O)C(=Cc2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C27H25NO2/c1-18-9-13-20(14-10-18)25(29)22(26-28-23-7-5-6-8-24(23)30-26)17-19-11-15-21(16-12-19)27(2,3)4/h5-17H,1-4H3
• InChIKey: QLOZTAADQRDWQH-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 43.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.50
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one (CID 3745772) is 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C(=Cc2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc1.

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

The InChIKey is QLOZTAADQRDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-18-9-13-20(14-10-18)25(29)22(26-28-23-7-5-6-8-24(23)30-26)17-19-11-15-21(16-12-19)27(2,3)4/h5-17H,1-4H3.

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

2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 395.50 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3745772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).