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

C28H27NO5 — CID 139560365

IUPACethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C28H27NO5/c1-3-32-27(31)15-23-8-7-21(18(2)30)14-26(23)34-17-20-12-24-9-10-33-28(24)25(13-20)22-6-4-5-19(11-22)16-29/h4-14H,3,15-17,29H2,1-2H3
InChIKeyGOCCQZGRJKTGFD-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.45
Rot. Bonds9

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

ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 139560365) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
PubChem CID139560365
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Nameethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1
InChIInChI=1S/C28H27NO5/c1-3-32-27(31)15-23-8-7-21(18(2)30)14-26(23)34-17-20-12-24-9-10-33-28(24)25(13-20)22-6-4-5-19(11-22)16-29/h4-14H,3,15-17,29H2,1-2H3
InChIKeyGOCCQZGRJKTGFD-UHFFFAOYSA-N
XLogP5.45
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560017
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-[4-acetyl-2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560826
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560229
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
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 139560365) is ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccc(C(C)=O)cc1OCc1cc(-c2cccc(CN)c2)c2occc2c1.
What is the InChIKey of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
The InChIKey is GOCCQZGRJKTGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-3-32-27(31)15-23-8-7-21(18(2)30)14-26(23)34-17-20-12-24-9-10-33-28(24)25(13-20)22-6-4-5-19(11-22)16-29/h4-14H,3,15-17,29H2,1-2H3.
What are the key properties of ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 457.53 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139560365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).