1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one

C29H33NO3 — CID 69218165

About 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one

1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 69218165) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
• PubChem CID: 69218165
• Molecular Formula: C29H33NO3
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.25
• IUPAC Name: 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one
• SMILES: CCOc1ccccc1C=CC(=O)c1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C
• InChI: InChI=1S/C29H33NO3/c1-6-32-28-10-8-7-9-23(28)11-13-27(31)26-20-24(25-18-21(2)17-22(3)19-25)12-14-29(26)33-16-15-30(4)5/h7-14,17-20H,6,15-16H2,1-5H3
• InChIKey: HIBWTEGYDVFTDG-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 69218165) is 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1C=CC(=O)c1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C.

What is the InChIKey of 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The InChIKey is HIBWTEGYDVFTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-6-32-28-10-8-7-9-23(28)11-13-27(31)26-20-24(25-18-21(2)17-22(3)19-25)12-14-29(26)33-16-15-30(4)5/h7-14,17-20H,6,15-16H2,1-5H3.

What are the key properties of 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 443.59 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69218165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).