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

C28H23NO5 — CID 139560835

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid (PubChem CID 139560835) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid
• PubChem CID: 139560835
• Molecular Formula: C28H23NO5
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid
• SMILES: NCc1cccc(-c2cc(COc3c(CC(=O)O)cccc3-c3ccoc3)cc3ccoc23)c1
• InChI: InChI=1S/C28H23NO5/c29-15-18-3-1-4-20(11-18)25-13-19(12-22-8-10-33-28(22)25)16-34-27-21(14-26(30)31)5-2-6-24(27)23-7-9-32-17-23/h1-13,17H,14-16,29H2,(H,30,31)
• InChIKey: IUAPLKJGHPCYRV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid (CID 139560835) is 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid is NCc1cccc(-c2cc(COc3c(CC(=O)O)cccc3-c3ccoc3)cc3ccoc23)c1.

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

The InChIKey is IUAPLKJGHPCYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO5/c29-15-18-3-1-4-20(11-18)25-13-19(12-22-8-10-33-28(22)25)16-34-27-21(14-26(30)31)5-2-6-24(27)23-7-9-32-17-23/h1-13,17H,14-16,29H2,(H,30,31).

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

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid has a molecular weight of 453.49 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid is sourced from PubChem (CID 139560835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).