ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate

C21H21BrO4 — CID 139560173

IUPACethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(C)c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C21H21BrO4/c1-4-24-19(23)11-16-6-5-13(2)14(3)20(16)26-12-15-9-17-7-8-25-21(17)18(22)10-15/h5-10H,4,11-12H2,1-3H3
InChIKeyHFOPWCIPZVDNEU-UHFFFAOYSA-N
MW417.30 g/mol
LogP5.50
Rot. Bonds6

About ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate

ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate (PubChem CID 139560173) has the molecular formula C21H21BrO4 and a molecular weight of 417.30 g/mol. Its IUPAC name is ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
PubChem CID139560173
Molecular FormulaC21H21BrO4
Molecular Weight417.30 g/mol
Exact Mass416.06
IUPAC Nameethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)c(C)c1OCc1cc(Br)c2occc2c1
InChIInChI=1S/C21H21BrO4/c1-4-24-19(23)11-16-6-5-13(2)14(3)20(16)26-12-15-9-17-7-8-25-21(17)18(22)10-15/h5-10H,4,11-12H2,1-3H3
InChIKeyHFOPWCIPZVDNEU-UHFFFAOYSA-N
XLogP5.50
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.30
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
CID 139560672
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
CID 139561372
2-[5-[(6-ethyl-2,3-dimethylphenoxy)methyl]-1-benzofuran-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153350354
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
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate (CID 139560173) is ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate is CCOC(=O)Cc1ccc(C)c(C)c1OCc1cc(Br)c2occc2c1.
What is the InChIKey of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate?
The InChIKey is HFOPWCIPZVDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrO4/c1-4-24-19(23)11-16-6-5-13(2)14(3)20(16)26-12-15-9-17-7-8-25-21(17)18(22)10-15/h5-10H,4,11-12H2,1-3H3.
What are the key properties of ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate?
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate has a molecular weight of 417.30 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate is sourced from PubChem (CID 139560173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).