ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

C29H26F3NO5 — CID 139560017

About ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560017) has the molecular formula C29H26F3NO5 and a molecular weight of 525.52 g/mol. Its IUPAC name is ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 139560017
• Molecular Formula: C29H26F3NO5
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.18
• IUPAC Name: ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(C(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2occ(C(F)(F)F)c2c1
• InChI: InChI=1S/C29H26F3NO5/c1-3-36-27(35)13-22-8-7-20(17(2)34)12-26(22)37-15-19-10-23(21-6-4-5-18(9-21)14-33)28-24(11-19)25(16-38-28)29(30,31)32/h4-12,16H,3,13-15,33H2,1-2H3
• InChIKey: QZPNXTGHJRXTDW-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560017) is ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(C(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2occ(C(F)(F)F)c2c1.

What is the InChIKey of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is QZPNXTGHJRXTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO5/c1-3-36-27(35)13-22-8-7-20(17(2)34)12-26(22)37-15-19-10-23(21-6-4-5-18(9-21)14-33)28-24(11-19)25(16-38-28)29(30,31)32/h4-12,16H,3,13-15,33H2,1-2H3.

What are the key properties of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 525.52 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).