propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate

C18H21BrO6 — CID 979399

IUPACpropan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@H](C)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1Br
InChIInChI=1S/C18H21BrO6/c1-6-22-17(20)11(5)25-15-7-12-14(8-13(15)19)24-10(4)16(12)18(21)23-9(2)3/h7-9,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyXIJDGWXKDXCKDM-LLVKDONJSA-N
MW413.26 g/mol
LogP4.40
Rot. Bonds6

About propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate

propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 979399) has the molecular formula C18H21BrO6 and a molecular weight of 413.26 g/mol. Its IUPAC name is propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID979399
Molecular FormulaC18H21BrO6
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Namepropan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)[C@@H](C)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1Br
InChIInChI=1S/C18H21BrO6/c1-6-22-17(20)11(5)25-15-7-12-14(8-13(15)19)24-10(4)16(12)18(21)23-9(2)3/h7-9,11H,6H2,1-5H3/t11-/m1/s1
InChIKeyXIJDGWXKDXCKDM-LLVKDONJSA-N
XLogP4.40
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
ethyl 6-bromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
CID 687106
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163134001
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
propan-2-yl 5-[2-(diethylamino)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 741795
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-propan-2-yloxy-1-benzofuran-2-yl]methoxy]-2-methyl-6-propan-2-yloxy-1-benzofuran-3-carboxylate
CID 53392178
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate (CID 979399) is propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)[C@@H](C)Oc1cc2c(C(=O)OC(C)C)c(C)oc2cc1Br.
What is the InChIKey of propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is XIJDGWXKDXCKDM-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21BrO6/c1-6-22-17(20)11(5)25-15-7-12-14(8-13(15)19)24-10(4)16(12)18(21)23-9(2)3/h7-9,11H,6H2,1-5H3/t11-/m1/s1.
What are the key properties of propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate?
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 413.26 g/mol, XLogP of 4.40, 6 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-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 979399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).