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

C35H40N2O7 — CID 170039694

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

ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 170039694) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 170039694
• Molecular Formula: C35H40N2O7
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.28
• IUPAC Name: ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(C)=O)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CC)cc2c1
• InChI: InChI=1S/C35H40N2O7/c1-7-29-17-27-15-24(21-42-31-19-28(37-22(3)38)13-12-26(31)18-32(39)41-8-2)16-30(33(27)43-29)25-11-9-10-23(14-25)20-36-34(40)44-35(4,5)6/h9-17,19H,7-8,18,20-21H2,1-6H3,(H,36,40)(H,37,38)
• InChIKey: VSQRNQJCFGPHBV-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 116.10 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	600.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 170039694) is ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

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

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

The InChIKey is VSQRNQJCFGPHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-7-29-17-27-15-24(21-42-31-19-28(37-22(3)38)13-12-26(31)18-32(39)41-8-2)16-30(33(27)43-29)25-11-9-10-23(14-25)20-36-34(40)44-35(4,5)6/h9-17,19H,7-8,18,20-21H2,1-6H3,(H,36,40)(H,37,38).

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

ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 600.71 g/mol, XLogP of 7.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-acetamido-2-[[2-ethyl-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170039694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).