ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

C29H30FNO6 — CID 153279609

IUPACethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(CCO)cc2c1
InChIInChI=1S/C29H30FNO6/c1-3-35-27(33)14-19-7-8-22(34-2)15-26(19)36-17-18-11-21-13-23(9-10-32)37-29(21)25(12-18)24-6-4-5-20(16-31)28(24)30/h4-8,11-13,15,32H,3,9-10,14,16-17,31H2,1-2H3
InChIKeyJPSMIYUZQCGGFB-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.93
Rot. Bonds11

About ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (PubChem CID 153279609) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
PubChem CID153279609
Molecular FormulaC29H30FNO6
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(CCO)cc2c1
InChIInChI=1S/C29H30FNO6/c1-3-35-27(33)14-19-7-8-22(34-2)15-26(19)36-17-18-11-21-13-23(9-10-32)37-29(21)25(12-18)24-6-4-5-20(16-31)28(24)30/h4-8,11-13,15,32H,3,9-10,14,16-17,31H2,1-2H3
InChIKeyJPSMIYUZQCGGFB-UHFFFAOYSA-N
XLogP4.93
TPSA104.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetic acid
CID 153279624
ethyl 2-[4-acetamido-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560676
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139561185
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-cyanophenyl]acetate
CID 139560951
ethyl 2-[2-[[2-(2-hydroxyethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 153279599
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561247
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]-4-ethylphenyl]acetate
CID 166658054
ethyl 2-[2-[[7-[2-fluoro-3-(2-fluoroethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 170039597
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate (CID 153279609) is ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)cc1OCc1cc(-c2cccc(CN)c2F)c2oc(CCO)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
The InChIKey is JPSMIYUZQCGGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO6/c1-3-35-27(33)14-19-7-8-22(34-2)15-26(19)36-17-18-11-21-13-23(9-10-32)37-29(21)25(12-18)24-6-4-5-20(16-31)28(24)30/h4-8,11-13,15,32H,3,9-10,14,16-17,31H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate has a molecular weight of 507.56 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 153279609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).