2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

C28H25NO4 — CID 2918432

About 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 2918432) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
• PubChem CID: 2918432
• Molecular Formula: C28H25NO4
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1ccc(C=C(C(=O)c2ccc(OCCC)cc2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C28H25NO4/c1-3-17-31-22-13-9-20(10-14-22)19-24(28-29-25-7-5-6-8-26(25)33-28)27(30)21-11-15-23(16-12-21)32-18-4-2/h3,5-16,19H,1,4,17-18H2,2H3
• InChIKey: VLUPEUDLWZGSSO-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one (CID 2918432) is 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C=C(C(=O)c2ccc(OCCC)cc2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one?

The InChIKey is VLUPEUDLWZGSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-3-17-31-22-13-9-20(10-14-22)19-24(28-29-25-7-5-6-8-26(25)33-28)27(30)21-11-15-23(16-12-21)32-18-4-2/h3,5-16,19H,1,4,17-18H2,2H3.

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

2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 439.51 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-(4-prop-2-enoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2918432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).