2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane

C28H27NO5 — CID 153350494

About 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane

2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane (PubChem CID 153350494) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
• PubChem CID: 153350494
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
• SMILES: CC.NCc1cccc(-c2cc(COc3cc4occc4cc3CC(=O)O)cc3ccoc23)c1
• InChI: InChI=1S/C26H21NO5.C2H6/c27-14-16-2-1-3-18(8-16)22-10-17(9-20-5-7-31-26(20)22)15-32-24-13-23-19(4-6-30-23)11-21(24)12-25(28)29;1-2/h1-11,13H,12,14-15,27H2,(H,28,29);1-2H3
• InChIKey: GPSQJINLIWSVQB-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane?

The IUPAC name of 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane (CID 153350494) is 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane.

What is the SMILES notation for 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane?

The canonical SMILES for 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane is CC.NCc1cccc(-c2cc(COc3cc4occc4cc3CC(=O)O)cc3ccoc23)c1.

What is the InChIKey of 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane?

The InChIKey is GPSQJINLIWSVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5.C2H6/c27-14-16-2-1-3-18(8-16)22-10-17(9-20-5-7-31-26(20)22)15-32-24-13-23-19(4-6-30-23)11-21(24)12-25(28)29;1-2/h1-11,13H,12,14-15,27H2,(H,28,29);1-2H3.

What are the key properties of 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane?

2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane has a molecular weight of 457.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane is sourced from PubChem (CID 153350494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).