ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C28H29NO4 — CID 157473676

About ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 157473676) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 157473676
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC)c2)c2occ(C)c2c1
• InChI: InChI=1S/C28H29NO4/c1-5-23-14-21(9-10-29-23)25-13-20(12-24-19(4)16-33-28(24)25)17-32-26-11-18(3)7-8-22(26)15-27(30)31-6-2/h7-14,16H,5-6,15,17H2,1-4H3
• InChIKey: SGASWEMSMIFQMB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 157473676) is ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2ccnc(CC)c2)c2occ(C)c2c1.

What is the InChIKey of ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The InChIKey is SGASWEMSMIFQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-5-23-14-21(9-10-29-23)25-13-20(12-24-19(4)16-33-28(24)25)17-32-26-11-18(3)7-8-22(26)15-27(30)31-6-2/h7-14,16H,5-6,15,17H2,1-4H3.

What are the key properties of ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 443.54 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 157473676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).