ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate

C21H19BrO6 — CID 979362

IUPACethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H19BrO6/c1-3-25-21(24)20-13(2)28-17-10-16(22)18(9-15(17)20)26-12-19(23)27-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3
InChIKeyOFNHSCVYAKYRJX-UHFFFAOYSA-N
MW447.28 g/mol
LogP4.80
Rot. Bonds7

About ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate

ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate (PubChem CID 979362) has the molecular formula C21H19BrO6 and a molecular weight of 447.28 g/mol. Its IUPAC name is ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
PubChem CID979362
Molecular FormulaC21H19BrO6
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Nameethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C21H19BrO6/c1-3-25-21(24)20-13(2)28-17-10-16(22)18(9-15(17)20)26-12-19(23)27-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3
InChIKeyOFNHSCVYAKYRJX-UHFFFAOYSA-N
XLogP4.80
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
CID 163156966
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882
methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 979632
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
ethane;ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 170599419

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate (CID 979362) is ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc12.
What is the InChIKey of ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The InChIKey is OFNHSCVYAKYRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO6/c1-3-25-21(24)20-13(2)28-17-10-16(22)18(9-15(17)20)26-12-19(23)27-11-14-7-5-4-6-8-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate has a molecular weight of 447.28 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).