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

C33H36N2O7 — CID 139561970

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

ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139561970) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139561970
• Molecular Formula: C33H36N2O7
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.25
• IUPAC Name: ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)C(NC(C)=O)c1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1
• InChI: InChI=1S/C33H36N2O7/c1-6-39-31(37)29(35-21(2)36)26-12-7-8-13-28(26)41-20-23-17-25-14-15-40-30(25)27(18-23)24-11-9-10-22(16-24)19-34-32(38)42-33(3,4)5/h7-18,29H,6,19-20H2,1-5H3,(H,34,38)(H,35,36)
• InChIKey: WGDWAXFLRIDSLT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 116.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139561970) is ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)C(NC(C)=O)c1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2occc2c1.

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

The InChIKey is WGDWAXFLRIDSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7/c1-6-39-31(37)29(35-21(2)36)26-12-7-8-13-28(26)41-20-23-17-25-14-15-40-30(25)27(18-23)24-11-9-10-22(16-24)19-34-32(38)42-33(3,4)5/h7-18,29H,6,19-20H2,1-5H3,(H,34,38)(H,35,36).

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

ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 572.66 g/mol, XLogP of 6.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).