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

C29H30FNO5 — CID 170045870

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

1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 170045870) has the molecular formula C29H30FNO5 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 170045870
• Molecular Formula: C29H30FNO5
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: COCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc([C@H](C)N)c2F)c2occc2c1
• InChI: InChI=1S/C29H30FNO5/c1-18(16-33-3)36-27(32)15-21-7-4-5-10-26(21)35-17-20-13-22-11-12-34-29(22)25(14-20)24-9-6-8-23(19(2)31)28(24)30/h4-14,18-19H,15-17,31H2,1-3H3/t18?,19-/m0/s1
• InChIKey: RWCGWOPNCGEHJD-GGYWPGCISA-N
• XLogP: 5.96
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.96
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-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 170045870) is 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

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

The canonical SMILES for 1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is COCC(C)OC(=O)Cc1ccccc1OCc1cc(-c2cccc([C@H](C)N)c2F)c2occc2c1.

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

The InChIKey is RWCGWOPNCGEHJD-GGYWPGCISA-N. The full InChI is InChI=1S/C29H30FNO5/c1-18(16-33-3)36-27(32)15-21-7-4-5-10-26(21)35-17-20-13-22-11-12-34-29(22)25(14-20)24-9-6-8-23(19(2)31)28(24)30/h4-14,18-19H,15-17,31H2,1-3H3/t18?,19-/m0/s1.

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

1-methoxypropan-2-yl 2-[2-[[7-[3-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 491.56 g/mol, XLogP of 5.96, 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-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170045870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).