2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

C23H19NO3S — CID 3255472

About 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 3255472) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 3255472
• Molecular Formula: C23H19NO3S
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.11
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
• SMILES: CC(C)Oc1ccc(C(=O)C(=Cc2cccs2)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C23H19NO3S/c1-15(2)26-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-28-18)23-24-20-7-3-4-8-21(20)27-23/h3-15H,1-2H3
• InChIKey: UDXLXTNUGFXMBQ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 3255472) is 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is CC(C)Oc1ccc(C(=O)C(=Cc2cccs2)c2nc3ccccc3o2)cc1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is UDXLXTNUGFXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-15(2)26-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-28-18)23-24-20-7-3-4-8-21(20)27-23/h3-15H,1-2H3.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?

2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 389.48 g/mol, XLogP of 6.10, 6 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)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3255472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).