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

C22H21BrO6 — CID 979519

IUPACpropan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
SMILESCc1oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C22H21BrO6/c1-13(2)28-22(25)21-14(3)29-18-10-17(23)19(9-16(18)21)26-12-20(24)27-11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeySKIRPCWIYNQKCB-UHFFFAOYSA-N
MW461.31 g/mol
LogP5.19
Rot. Bonds7

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

propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate (PubChem CID 979519) has the molecular formula C22H21BrO6 and a molecular weight of 461.31 g/mol. Its IUPAC name is propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
PubChem CID979519
Molecular FormulaC22H21BrO6
Molecular Weight461.31 g/mol
Exact Mass460.05
IUPAC Namepropan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
SMILESCc1oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C22H21BrO6/c1-13(2)28-22(25)21-14(3)29-18-10-17(23)19(9-16(18)21)26-12-20(24)27-11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
InChIKeySKIRPCWIYNQKCB-UHFFFAOYSA-N
XLogP5.19
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
1-O-benzyl 2-O-propan-2-yl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686766
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
propan-2-yl 2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
CID 853108
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
CID 163156966
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834
benzyl 2-[3-(2-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3530480
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate (CID 979519) is propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate is Cc1oc2cc(Br)c(OCC(=O)OCc3ccccc3)cc2c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
The InChIKey is SKIRPCWIYNQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrO6/c1-13(2)28-22(25)21-14(3)29-18-10-17(23)19(9-16(18)21)26-12-20(24)27-11-15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate?
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate has a molecular weight of 461.31 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).