2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one

C26H22ClNO3 — CID 4142634

About 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one (PubChem CID 4142634) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one
• PubChem CID: 4142634
• Molecular Formula: C26H22ClNO3
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.13
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one
• SMILES: CCCCOc1ccc(C(=O)C(=Cc2ccccc2Cl)c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C26H22ClNO3/c1-2-3-16-30-20-14-12-18(13-15-20)25(29)21(17-19-8-4-5-9-22(19)27)26-28-23-10-6-7-11-24(23)31-26/h4-15,17H,2-3,16H2,1H3
• InChIKey: GRRBNEFLAINRPX-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 52.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one (CID 4142634) is 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one.

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

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one is CCCCOc1ccc(C(=O)C(=Cc2ccccc2Cl)c2nc3ccccc3o2)cc1.

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

The InChIKey is GRRBNEFLAINRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-2-3-16-30-20-14-12-18(13-15-20)25(29)21(17-19-8-4-5-9-22(19)27)26-28-23-10-6-7-11-24(23)31-26/h4-15,17H,2-3,16H2,1H3.

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

2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one has a molecular weight of 431.92 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-1-(4-butoxyphenyl)-3-(2-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 4142634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).