ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate

C28H24N2O4 — CID 170558971

IUPACethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cccc2oc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C28H24N2O4/c1-2-32-27(31)15-18-7-3-4-11-24(18)33-17-19-8-5-12-25-23(19)16-26(34-25)21-9-6-10-22-20(21)13-14-30-28(22)29/h3-14,16H,2,15,17H2,1H3,(H2,29,30)
InChIKeyMIHWJYNGVZXOAX-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.91
Rot. Bonds7

About ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate (PubChem CID 170558971) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate
PubChem CID170558971
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Nameethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1OCc1cccc2oc(-c3cccc4c(N)nccc34)cc12
InChIInChI=1S/C28H24N2O4/c1-2-32-27(31)15-18-7-3-4-11-24(18)33-17-19-8-5-12-25-23(19)16-26(34-25)21-9-6-10-22-20(21)13-14-30-28(22)29/h3-14,16H,2,15,17H2,1H3,(H2,29,30)
InChIKeyMIHWJYNGVZXOAX-UHFFFAOYSA-N
XLogP5.91
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
CID 170559258
2-[2-[[2-(1-aminoisoquinolin-7-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetic acid
CID 170559177
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-(oxolan-3-yl)indol-3-yl]methoxy]phenyl]acetate
CID 170558878
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclobutylindazol-3-yl]methoxy]phenyl]acetate
CID 170559623
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-1-cyclopentylindazol-3-yl]methoxy]phenyl]acetate
CID 170559393
ethyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-2-(oxolan-3-yl)indazol-3-yl]methoxy]phenyl]acetate
CID 170559451
3-methoxypropyl 2-[2-[[5-(1-aminoisoquinolin-5-yl)-7-methoxy-1-benzofuran-3-yl]methoxy]phenyl]acetate
CID 175638028
2-[3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-2-yl]pyrrolidin-1-yl]acetic acid
CID 175498271
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
tert-butyl 3-[5-(1-aminoisoquinolin-5-yl)-3-[[2-(2-ethoxy-2-oxoethyl)phenoxy]methyl]indazol-1-yl]pyrrolidine-1-carboxylate
CID 170558803
ethyl 2-[2-[[2-(1-aminoisoquinolin-7-yl)-9H-fluoren-9-yl]oxy]phenyl]acetate
CID 170559814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate (CID 170558971) is ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cccc2oc(-c3cccc4c(N)nccc34)cc12.
What is the InChIKey of ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate?
The InChIKey is MIHWJYNGVZXOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-2-32-27(31)15-18-7-3-4-11-24(18)33-17-19-8-5-12-25-23(19)16-26(34-25)21-9-6-10-22-20(21)13-14-30-28(22)29/h3-14,16H,2,15,17H2,1H3,(H2,29,30).
What are the key properties of ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate?
ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate has a molecular weight of 452.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(1-aminoisoquinolin-5-yl)-1-benzofuran-4-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170558971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).