2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C28H27NO6 — CID 3651677

About 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 3651677) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 3651677
• Molecular Formula: C28H27NO6
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: CCCOc1ccc(C(=O)C(=Cc2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C28H27NO6/c1-5-14-34-20-12-10-18(11-13-20)27(30)21(28-29-22-8-6-7-9-23(22)35-28)15-19-16-25(32-3)26(33-4)17-24(19)31-2/h6-13,15-17H,5,14H2,1-4H3
• InChIKey: XSRJNBZFULPTER-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 80.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 3651677) is 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is CCCOc1ccc(C(=O)C(=Cc2cc(OC)c(OC)cc2OC)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is XSRJNBZFULPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-5-14-34-20-12-10-18(11-13-20)27(30)21(28-29-22-8-6-7-9-23(22)35-28)15-19-16-25(32-3)26(33-4)17-24(19)31-2/h6-13,15-17H,5,14H2,1-4H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 473.53 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-1-(4-propoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3651677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).