1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H28FNO5 — CID 146249702

About 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 146249702) has the molecular formula C28H28FNO5 and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 146249702
• Molecular Formula: C28H28FNO5
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.20
• IUPAC Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: COCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(F)cc2c1
• InChI: InChI=1S/C28H28FNO5/c1-18(16-32-2)34-27(31)14-22-7-3-4-9-25(22)33-17-20-11-23-13-26(29)35-28(23)24(12-20)21-8-5-6-19(10-21)15-30/h3-13,18H,14-17,30H2,1-2H3
• InChIKey: HRTAHWYKVSZWED-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 146249702) is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate is COCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2oc(F)cc2c1.

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

The InChIKey is HRTAHWYKVSZWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5/c1-18(16-32-2)34-27(31)14-22-7-3-4-9-25(22)33-17-20-11-23-13-26(29)35-28(23)24(12-20)21-8-5-6-19(10-21)15-30/h3-13,18H,14-17,30H2,1-2H3.

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

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 477.53 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 146249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).