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

C30H32FNO6 — CID 146249591

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

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate (PubChem CID 146249591) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate.

Molecular Properties

• Compound Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
• PubChem CID: 146249591
• Molecular Formula: C30H32FNO6
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.22
• IUPAC Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
• SMILES: COCc1cc2cc(COc3ccc(F)cc3CC(=O)OC(C)COC)cc(-c3cccc(CN)c3)c2o1
• InChI: InChI=1S/C30H32FNO6/c1-19(16-34-2)37-29(33)14-23-12-25(31)7-8-28(23)36-17-21-10-24-13-26(18-35-3)38-30(24)27(11-21)22-6-4-5-20(9-22)15-32/h4-13,19H,14-18,32H2,1-3H3
• InChIKey: UKVHXZUQWPJAEP-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 93.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate (CID 146249591) is 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate.

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

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

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

The InChIKey is UKVHXZUQWPJAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO6/c1-19(16-34-2)37-29(33)14-23-12-25(31)7-8-28(23)36-17-21-10-24-13-26(18-35-3)38-30(24)27(11-21)22-6-4-5-20(9-22)15-32/h4-13,19H,14-18,32H2,1-3H3.

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

1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate has a molecular weight of 521.59 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate is sourced from PubChem (CID 146249591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).