ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25NO5 — CID 8863733

About ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8863733) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 8863733
• Molecular Formula: C21H25NO5
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.17
• IUPAC Name: ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc3c2OC(C)(C)C3)c1C
• InChI: InChI=1S/C21H25NO5/c1-6-25-20(24)17-12(2)18(22-13(17)3)15(23)11-26-16-9-7-8-14-10-21(4,5)27-19(14)16/h7-9,22H,6,10-11H2,1-5H3
• InChIKey: KIRYVANYIXBLJM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 77.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8863733) is ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc3c2OC(C)(C)C3)c1C.

What is the InChIKey of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is KIRYVANYIXBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-6-25-20(24)17-12(2)18(22-13(17)3)15(23)11-26-16-9-7-8-14-10-21(4,5)27-19(14)16/h7-9,22H,6,10-11H2,1-5H3.

What are the key properties of ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8863733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).