methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate

C28H29NO4 — CID 153350719

IUPACmethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C28H29NO4/c1-3-7-24-15-23-13-20(18-32-26-11-5-4-9-22(26)16-27(30)31-2)14-25(28(23)33-24)21-10-6-8-19(12-21)17-29/h4-6,8-15H,3,7,16-18,29H2,1-2H3
InChIKeyTWTWORTYKZFBTF-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.81
Rot. Bonds9

About methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate

methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 153350719) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID153350719
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Namemethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(-c3cccc(CN)c3)c2o1
InChIInChI=1S/C28H29NO4/c1-3-7-24-15-23-13-20(18-32-26-11-5-4-9-22(26)16-27(30)31-2)14-25(28(23)33-24)21-10-6-8-19(12-21)17-29/h4-6,8-15H,3,7,16-18,29H2,1-2H3
InChIKeyTWTWORTYKZFBTF-UHFFFAOYSA-N
XLogP5.81
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate with MolForge

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Related Compounds

2-[2-[[2-(2-aminoethyl)-7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560638
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methylaminomethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560157
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560496
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(2-hydroxyethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560010
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 153350817
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-[[benzyl(methyl)amino]methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560374
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[(benzylamino)methyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560953
2-[2-[[7-[3-(aminomethyl)phenyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139561430
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
methyl 2-[2-[[2-(chloromethyl)-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350951
2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560016
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146249702

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 153350719) is methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCCc1cc2cc(COc3ccccc3CC(=O)OC)cc(-c3cccc(CN)c3)c2o1.
What is the InChIKey of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is TWTWORTYKZFBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-7-24-15-23-13-20(18-32-26-11-5-4-9-22(26)16-27(30)31-2)14-25(28(23)33-24)21-10-6-8-19(12-21)17-29/h4-6,8-15H,3,7,16-18,29H2,1-2H3.
What are the key properties of methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate?
methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 443.54 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-propyl-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).