methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate

C27H26FNO5 — CID 153350817

About methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate

methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate (PubChem CID 153350817) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
• PubChem CID: 153350817
• Molecular Formula: C27H26FNO5
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.18
• IUPAC Name: methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
• SMILES: COCc1cc2cc(COc3ccc(F)cc3CC(=O)OC)cc(-c3cccc(CN)c3)c2o1
• InChI: InChI=1S/C27H26FNO5/c1-31-16-23-12-21-9-18(10-24(27(21)34-23)19-5-3-4-17(8-19)14-29)15-33-25-7-6-22(28)11-20(25)13-26(30)32-2/h3-12H,13-16,29H2,1-2H3
• InChIKey: KCXYWAULBQQBKM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate?

The IUPAC name of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate (CID 153350817) is methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate.

What is the SMILES notation for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate?

The canonical SMILES for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate is COCc1cc2cc(COc3ccc(F)cc3CC(=O)OC)cc(-c3cccc(CN)c3)c2o1.

What is the InChIKey of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate?

The InChIKey is KCXYWAULBQQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-31-16-23-12-21-9-18(10-24(27(21)34-23)19-5-3-4-17(8-19)14-29)15-33-25-7-6-22(28)11-20(25)13-26(30)32-2/h3-12H,13-16,29H2,1-2H3.

What are the key properties of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate?

methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate has a molecular weight of 463.51 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate is sourced from PubChem (CID 153350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).