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

C31H32ClNO6 — CID 153350951

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

methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 153350951) has the molecular formula C31H32ClNO6 and a molecular weight of 550.05 g/mol. Its IUPAC name is methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 153350951
• Molecular Formula: C31H32ClNO6
• Molecular Weight: 550.05 g/mol
• Exact Mass: 549.19
• IUPAC Name: methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CCl)cc2c1
• InChI: InChI=1S/C31H32ClNO6/c1-31(2,3)39-30(35)33-18-20-8-7-10-22(12-20)26-14-21(13-24-15-25(17-32)38-29(24)26)19-37-27-11-6-5-9-23(27)16-28(34)36-4/h5-15H,16-19H2,1-4H3,(H,33,35)
• InChIKey: CHFLLYHDJVJATH-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.05
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 153350951) is methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2oc(CCl)cc2c1.

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

The InChIKey is CHFLLYHDJVJATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClNO6/c1-31(2,3)39-30(35)33-18-20-8-7-10-22(12-20)26-14-21(13-24-15-25(17-32)38-29(24)26)19-37-27-11-6-5-9-23(27)16-28(34)36-4/h5-15H,16-19H2,1-4H3,(H,33,35).

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

methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 550.05 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).