ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C27H27NO4 — CID 139560842

IUPACethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C27H27NO4/c1-3-30-26(29)15-22-8-7-18(2)11-25(22)32-17-20-13-23-9-10-31-27(23)24(14-20)21-6-4-5-19(12-21)16-28/h4-14H,3,15-17,28H2,1-2H3
InChIKeyZRNVEUDMECCOOA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.55
Rot. Bonds8

About ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 139560842) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID139560842
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C27H27NO4/c1-3-30-26(29)15-22-8-7-18(2)11-25(22)32-17-20-13-23-9-10-31-27(23)24(14-20)21-6-4-5-19(12-21)16-28/h4-14H,3,15-17,28H2,1-2H3
InChIKeyZRNVEUDMECCOOA-UHFFFAOYSA-N
XLogP5.55
TPSA74.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560229
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560840
2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139561102
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-propan-2-ylphenyl]acetate
CID 139560317
methyl 2-[4-(aminomethyl)-2-[[7-[2-(aminomethyl)-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 153350266
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560148
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 139560842) is ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is ZRNVEUDMECCOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-3-30-26(29)15-22-8-7-18(2)11-25(22)32-17-20-13-23-9-10-31-27(23)24(14-20)21-6-4-5-19(12-21)16-28/h4-14H,3,15-17,28H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 429.52 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 139560842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).