2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid

C26H20N2O4 — CID 170559177

IUPAC2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12
InChIInChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30)
InChIKeySRKKIOADIBWBIC-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.44
Rot. Bonds6

About 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid

2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid (PubChem CID 170559177) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
PubChem CID170559177
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12
InChIInChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30)
InChIKeySRKKIOADIBWBIC-UHFFFAOYSA-N
XLogP5.44
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid (CID 170559177) is 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid is Nc1nccc2ccc(-c3cc4c(COc5ccccc5CC(=O)O)cccc4o3)cc12.
What is the InChIKey of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
The InChIKey is SRKKIOADIBWBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c27-26-21-12-18(9-8-16(21)10-11-28-26)24-14-20-19(5-3-7-23(20)32-24)15-31-22-6-2-1-4-17(22)13-25(29)30/h1-12,14H,13,15H2,(H2,27,28)(H,29,30).
What are the key properties of 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid?
2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).