ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate

C21H19BrO7 — CID 1389833

IUPACethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)cc12
InChIInChI=1S/C21H19BrO7/c1-5-27-21(24)19-11(2)28-16-10-14(22)17(9-13(16)19)29-20(23)12-6-7-15(25-3)18(8-12)26-4/h6-10H,5H2,1-4H3
InChIKeyGZXJVANAZUPLOC-UHFFFAOYSA-N
MW463.28 g/mol
LogP4.92
Rot. Bonds6

About ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate

ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 1389833) has the molecular formula C21H19BrO7 and a molecular weight of 463.28 g/mol. Its IUPAC name is ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID1389833
Molecular FormulaC21H19BrO7
Molecular Weight463.28 g/mol
Exact Mass462.03
IUPAC Nameethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)cc12
InChIInChI=1S/C21H19BrO7/c1-5-27-21(24)19-11(2)28-16-10-14(22)17(9-13(16)19)29-20(23)12-6-7-15(25-3)18(8-12)26-4/h6-10H,5H2,1-4H3
InChIKeyGZXJVANAZUPLOC-UHFFFAOYSA-N
XLogP4.92
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163134001
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 53392085
diethyl 2-[(3,4-dimethoxybenzoyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762099
methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 979632
propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 71734772

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate (CID 1389833) is ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(OC)c(OC)c3)cc12.
What is the InChIKey of ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is GZXJVANAZUPLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO7/c1-5-27-21(24)19-11(2)28-16-10-14(22)17(9-13(16)19)29-20(23)12-6-7-15(25-3)18(8-12)26-4/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 463.28 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1389833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).