ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate

C36H44N2O6 — CID 156724911

About ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 156724911) has the molecular formula C36H44N2O6 and a molecular weight of 600.76 g/mol. Its IUPAC name is ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 156724911
• Molecular Formula: C36H44N2O6
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.32
• IUPAC Name: ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C(C)N)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(C(C)C)cc2c1
• InChI: InChI=1S/C36H44N2O6/c1-8-41-33(39)19-28-13-12-26(23(4)37)17-32(28)42-21-25-15-29-18-31(22(2)3)43-34(29)30(16-25)27-11-9-10-24(14-27)20-38-35(40)44-36(5,6)7/h9-18,22-23H,8,19-21,37H2,1-7H3,(H,38,40)
• InChIKey: VQRQDOARHNRFOB-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 113.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 156724911) is ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(C(C)N)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(C(C)C)cc2c1.

What is the InChIKey of ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is VQRQDOARHNRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O6/c1-8-41-33(39)19-28-13-12-26(23(4)37)17-32(28)42-21-25-15-29-18-31(22(2)3)43-34(29)30(16-25)27-11-9-10-24(14-27)20-38-35(40)44-36(5,6)7/h9-18,22-23H,8,19-21,37H2,1-7H3,(H,38,40).

What are the key properties of ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 600.76 g/mol, XLogP of 7.95, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(1-aminoethyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-propan-2-yl-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156724911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).