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

C21H18BrF3O4 — CID 139560923

IUPACethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C21H18BrF3O4/c1-3-27-19(26)9-14-5-4-12(2)6-18(14)28-10-13-7-15-16(21(23,24)25)11-29-20(15)17(22)8-13/h4-8,11H,3,9-10H2,1-2H3
InChIKeyBYVRBIIVUWUYHZ-UHFFFAOYSA-N
MW471.27 g/mol
LogP6.21
Rot. Bonds6

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

ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 139560923) has the molecular formula C21H18BrF3O4 and a molecular weight of 471.27 g/mol. Its IUPAC name is ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID139560923
Molecular FormulaC21H18BrF3O4
Molecular Weight471.27 g/mol
Exact Mass470.03
IUPAC Nameethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1
InChIInChI=1S/C21H18BrF3O4/c1-3-27-19(26)9-14-5-4-12(2)6-18(14)28-10-13-7-15-16(21(23,24)25)11-29-20(15)17(22)8-13/h4-8,11H,3,9-10H2,1-2H3
InChIKeyBYVRBIIVUWUYHZ-UHFFFAOYSA-N
XLogP6.21
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.27
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561139
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-bromophenyl]acetate
CID 165112707
ethyl 2-[4-acetyl-2-[[7-[3-(aminomethyl)phenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139560017
ethyl 2-[4-methoxy-2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 151957761
ethyl 2-[2-[[7-(2-ethyl-4-pyridinyl)-3-methyl-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 157473676
ethyl 2-[2-[[7-[2-[(tert-butylsulfinylamino)methyl]-3-fluoro-4-pyridinyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 170059507
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3,4-dimethylphenyl]acetate
CID 139560173
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
ethane;ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 153351030
ethyl 2-[4-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate
CID 139560672
2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetic acid
CID 139559971
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-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 139560923) is ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(Br)c2occ(C(F)(F)F)c2c1.
What is the InChIKey of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is BYVRBIIVUWUYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3O4/c1-3-27-19(26)9-14-5-4-12(2)6-18(14)28-10-13-7-15-16(21(23,24)25)11-29-20(15)17(22)8-13/h4-8,11H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
ethyl 2-[2-[[7-bromo-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 471.27 g/mol, XLogP of 6.21, 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-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 139560923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).