methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H29NO4 — CID 156724643

About methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 156724643) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 156724643
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(N)C(C)C)c2)c2occc2c1
• InChI: InChI=1S/C28H29NO4/c1-18(2)27(29)22-9-6-8-20(15-22)24-14-19(13-23-11-12-32-28(23)24)17-33-25-10-5-4-7-21(25)16-26(30)31-3/h4-15,18,27H,16-17,29H2,1-3H3
• InChIKey: URYCVPHKCSICTK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 156724643) is methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is COC(=O)Cc1ccccc1OCc1cc(-c2cccc(C(N)C(C)C)c2)c2occc2c1.

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

The InChIKey is URYCVPHKCSICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-18(2)27(29)22-9-6-8-20(15-22)24-14-19(13-23-11-12-32-28(23)24)17-33-25-10-5-4-7-21(25)16-26(30)31-3/h4-15,18,27H,16-17,29H2,1-3H3.

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

methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 443.54 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[7-[3-(1-amino-2-methylpropyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156724643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).