1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C29H29F2NO5 — CID 166658051

About 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 166658051) has the molecular formula C29H29F2NO5 and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

• Compound Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• PubChem CID: 166658051
• Molecular Formula: C29H29F2NO5
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
• SMILES: COCC(C)OC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1F
• InChI: InChI=1S/C29H29F2NO5/c1-17-7-8-19(13-26(33)37-18(2)15-34-3)25(11-17)36-16-21-12-24(29-23(28(21)31)9-10-35-29)22-6-4-5-20(14-32)27(22)30/h4-12,18H,13-16,32H2,1-3H3
• InChIKey: SRMPIUCJOKMCPJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	5.84
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)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 166658051) is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

What is the SMILES notation for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is COCC(C)OC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2F)c2occc2c1F.

What is the InChIKey of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

The InChIKey is SRMPIUCJOKMCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO5/c1-17-7-8-19(13-26(33)37-18(2)15-34-3)25(11-17)36-16-21-12-24(29-23(28(21)31)9-10-35-29)22-6-4-5-20(14-32)27(22)30/h4-12,18H,13-16,32H2,1-3H3.

What are the key properties of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 509.55 g/mol, XLogP of 5.84, 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)-2-fluorophenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 166658051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).