ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate

C21H17BrO5 — CID 139560672

IUPACethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2occc2c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C21H17BrO5/c1-2-24-19(23)11-14-3-4-18-16(6-8-25-18)20(14)27-12-13-9-15-5-7-26-21(15)17(22)10-13/h3-10H,2,11-12H2,1H3
InChIKeyHRILXXOIYUXMGA-UHFFFAOYSA-N
MW429.27 g/mol
LogP5.63
Rot. Bonds6

About ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate

ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate (PubChem CID 139560672) has the molecular formula C21H17BrO5 and a molecular weight of 429.27 g/mol. Its IUPAC name is ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
PubChem CID139560672
Molecular FormulaC21H17BrO5
Molecular Weight429.27 g/mol
Exact Mass428.03
IUPAC Nameethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2occc2c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C21H17BrO5/c1-2-24-19(23)11-14-3-4-18-16(6-8-25-18)20(14)27-12-13-9-15-5-7-26-21(15)17(22)10-13/h3-10H,2,11-12H2,1H3
InChIKeyHRILXXOIYUXMGA-UHFFFAOYSA-N
XLogP5.63
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.27
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
CID 139561372
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-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethane;ethyl 2-(7-phenylmethoxy-1-benzofuran-5-yl)acetate
CID 91324608
ethyl 2-(7-hydroxy-1-benzofuran-5-yl)acetate
CID 58820000
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560365
ethyl 2-[2-[[7-(2-ethylphenyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 157458873
ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560923
ethyl 2-[2-[(7-bromo-2-chloro-1-benzofuran-5-yl)methoxy]phenyl]acetate
CID 139561061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate?
The IUPAC name of ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate (CID 139560672) is ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate is CCOC(=O)Cc1ccc2occc2c1OCc1cc(Br)c2occc2c1.
What is the InChIKey of ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate?
The InChIKey is HRILXXOIYUXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO5/c1-2-24-19(23)11-14-3-4-18-16(6-8-25-18)20(14)27-12-13-9-15-5-7-26-21(15)17(22)10-13/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate?
ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate has a molecular weight of 429.27 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate is sourced from PubChem (CID 139560672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).