6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one

C19H25BrO6 — CID 67019129

IUPAC6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(OCOC(C)OC)c1CC=C(C)CBr)C(=O)OC2
InChIInChI=1S/C19H25BrO6/c1-11(8-20)6-7-14-17(23-5)12(2)15-9-24-19(21)16(15)18(14)26-10-25-13(3)22-4/h6,13H,7-10H2,1-5H3
InChIKeyNVDVCBSZLSQFPG-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.90
Rot. Bonds9

About 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one

6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one (PubChem CID 67019129) has the molecular formula C19H25BrO6 and a molecular weight of 429.31 g/mol. Its IUPAC name is 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
PubChem CID67019129
Molecular FormulaC19H25BrO6
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1c(C)c2c(c(OCOC(C)OC)c1CC=C(C)CBr)C(=O)OC2
InChIInChI=1S/C19H25BrO6/c1-11(8-20)6-7-14-17(23-5)12(2)15-9-24-19(21)16(15)18(14)26-10-25-13(3)22-4/h6,13H,7-10H2,1-5H3
InChIKeyNVDVCBSZLSQFPG-UHFFFAOYSA-N
XLogP3.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(E)-4-bromo-3-methylbut-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 142962431
methyl 6-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 85115677
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 57152084
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2,4-dimethylhex-4-enoic acid
CID 54253172
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
phosphanyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 162423388
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one (CID 67019129) is 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one is COc1c(C)c2c(c(OCOC(C)OC)c1CC=C(C)CBr)C(=O)OC2.
What is the InChIKey of 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is NVDVCBSZLSQFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO6/c1-11(8-20)6-7-14-17(23-5)12(2)15-9-24-19(21)16(15)18(14)26-10-25-13(3)22-4/h6,13H,7-10H2,1-5H3.
What are the key properties of 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one?
6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 429.31 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 67019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).