ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

C34H38N4O4 — CID 142441384

About ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate

ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (PubChem CID 142441384) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
• PubChem CID: 142441384
• Molecular Formula: C34H38N4O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.29
• IUPAC Name: ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate
• SMILES: CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccc(CC)c3c1CCO3)CC2)c1ccc2c(nnn2CC)c1C
• InChI: InChI=1S/C34H38N4O4/c1-5-22-10-11-28(27-15-17-42-33(22)27)34(40)37-16-14-23-8-9-24(18-25(23)20-37)29(19-31(39)41-7-3)26-12-13-30-32(21(26)4)35-36-38(30)6-2/h8-13,18,29H,5-7,14-17,19-20H2,1-4H3
• InChIKey: VVGRMFUCULVKIG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The IUPAC name of ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate (CID 142441384) is ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate.

What is the SMILES notation for ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The canonical SMILES for ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc2c(c1)CN(C(=O)c1ccc(CC)c3c1CCO3)CC2)c1ccc2c(nnn2CC)c1C.

What is the InChIKey of ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

The InChIKey is VVGRMFUCULVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-5-22-10-11-28(27-15-17-42-33(22)27)34(40)37-16-14-23-8-9-24(18-25(23)20-37)29(19-31(39)41-7-3)26-12-13-30-32(21(26)4)35-36-38(30)6-2/h8-13,18,29H,5-7,14-17,19-20H2,1-4H3.

What are the key properties of ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate?

ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate has a molecular weight of 566.70 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(7-ethyl-2,3-dihydro-1-benzofuran-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 142441384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).