2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C26H20N2O4 — CID 139560902

IUPAC2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cc12
InChIInChI=1S/C26H20N2O4/c27-26-22-13-18(6-5-17(22)7-9-28-26)21-12-16(11-20-8-10-31-25(20)21)15-32-23-4-2-1-3-19(23)14-24(29)30/h1-13H,14-15H2,(H2,27,28)(H,29,30)
InChIKeyJVYHCOCXMMUGHC-UHFFFAOYSA-N
MW424.46 g/mol
LogP5.44
Rot. Bonds6

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

2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 139560902) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID139560902
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNc1nccc2ccc(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cc12
InChIInChI=1S/C26H20N2O4/c27-26-22-13-18(6-5-17(22)7-9-28-26)21-12-16(11-20-8-10-31-25(20)21)15-32-23-4-2-1-3-19(23)14-24(29)30/h1-13H,14-15H2,(H2,27,28)(H,29,30)
InChIKeyJVYHCOCXMMUGHC-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-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-[[7-[2-(1-amino-2-hydroxyethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560214
7-[5-[(2-ethylphenoxy)methyl]-1-benzofuran-7-yl]-1-methylisoquinoline
CID 153350819
2-[2-[[7-[2-(1-amino-2,2,2-trifluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559780
sodium;2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;methyl 2-[2-[[7-[2-(1-amino-2-fluoroethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydroxide
CID 157324414
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560417
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
2-[2-[[7-(2-amino-3-carbamimidoylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 153350753
2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
CID 170559177
2-[2-[[7-[3-(aminomethyl)-2,4-difluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561208
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
2-[2-[[7-[3-[(2S)-2-amino-2-fluoroethyl]-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560751

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 139560902) is 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is Nc1nccc2ccc(-c3cc(COc4ccccc4CC(=O)O)cc4ccoc34)cc12.
What is the InChIKey of 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is JVYHCOCXMMUGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4/c27-26-22-13-18(6-5-17(22)7-9-28-26)21-12-16(11-20-8-10-31-25(20)21)15-32-23-4-2-1-3-19(23)14-24(29)30/h1-13H,14-15H2,(H2,27,28)(H,29,30).
What are the key properties of 2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-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-[[7-(1-aminoisoquinolin-7-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).