3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

C27H28FNO4 — CID 69216080

About 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one

3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 69216080) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 69216080
• Molecular Formula: C27H28FNO4
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.20
• IUPAC Name: 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2OCCN(C)C)c(F)c1
• InChI: InChI=1S/C27H28FNO4/c1-29(2)15-16-33-26-14-10-19(22-7-5-6-8-27(22)32-4)17-20(26)9-13-25(30)23-12-11-21(31-3)18-24(23)28/h5-14,17-18H,15-16H2,1-4H3
• InChIKey: OLSNWYIUSJPPHT-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	5.35
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 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 69216080) is 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2cc(-c3ccccc3OC)ccc2OCCN(C)C)c(F)c1.

What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is OLSNWYIUSJPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-29(2)15-16-33-26-14-10-19(22-7-5-6-8-27(22)32-4)17-20(26)9-13-25(30)23-12-11-21(31-3)18-24(23)28/h5-14,17-18H,15-16H2,1-4H3.

What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one?

3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 449.52 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(dimethylamino)ethoxy]-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 69216080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).