3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C26H32O4 — CID 54022773

About 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 54022773) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• PubChem CID: 54022773
• Molecular Formula: C26H32O4
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.23
• IUPAC Name: 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
• SMILES: C=CCOc1ccc(C(=O)C=Cc2cc(OCC)cc(OCC)c2C(C)(C)C)cc1
• InChI: InChI=1S/C26H32O4/c1-7-16-30-21-13-10-19(11-14-21)23(27)15-12-20-17-22(28-8-2)18-24(29-9-3)25(20)26(4,5)6/h7,10-15,17-18H,1,8-9,16H2,2-6H3
• InChIKey: LABTXQBUBXEGPG-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 54022773) is 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)C=Cc2cc(OCC)cc(OCC)c2C(C)(C)C)cc1.

What is the InChIKey of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

The InChIKey is LABTXQBUBXEGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-7-16-30-21-13-10-19(11-14-21)23(27)15-12-20-17-22(28-8-2)18-24(29-9-3)25(20)26(4,5)6/h7,10-15,17-18H,1,8-9,16H2,2-6H3.

What are the key properties of 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?

3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 408.54 g/mol, XLogP of 6.24, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54022773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).