methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate

C33H39F3N2O7 — CID 86605073

About methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate

methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 86605073) has the molecular formula C33H39F3N2O7 and a molecular weight of 632.68 g/mol. Its IUPAC name is methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate
• PubChem CID: 86605073
• Molecular Formula: C33H39F3N2O7
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.27
• IUPAC Name: methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate
• SMILES: CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)OC)c(N(CC(=O)OC(C)(C)C)C(=O)C(F)(F)F)c1)=NC(C)(C)C2
• InChI: InChI=1S/C33H39F3N2O7/c1-10-43-23-14-19-15-31(5,6)37-26(25(19)21-16-32(7,8)45-27(21)23)18-11-12-20(28(40)42-9)22(13-18)38(29(41)33(34,35)36)17-24(39)44-30(2,3)4/h11-14H,10,15-17H2,1-9H3
• InChIKey: IGMHQAXVWWFOCJ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 103.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate?

The IUPAC name of methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate (CID 86605073) is methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate.

What is the SMILES notation for methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate?

The canonical SMILES for methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate is CCOc1cc2c(c3c1OC(C)(C)C3)C(c1ccc(C(=O)OC)c(N(CC(=O)OC(C)(C)C)C(=O)C(F)(F)F)c1)=NC(C)(C)C2.

What is the InChIKey of methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate?

The InChIKey is IGMHQAXVWWFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N2O7/c1-10-43-23-14-19-15-31(5,6)37-26(25(19)21-16-32(7,8)45-27(21)23)18-11-12-20(28(40)42-9)22(13-18)38(29(41)33(34,35)36)17-24(39)44-30(2,3)4/h11-14H,10,15-17H2,1-9H3.

What are the key properties of methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate?

methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 632.68 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(6-ethoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 86605073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).