methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate

C12H11BrO4 — CID 162342579

IUPACmethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(OC)c(Br)cc2c1C
InChIInChI=1S/C12H11BrO4/c1-6-7-4-8(13)10(15-2)5-9(7)17-11(6)12(14)16-3/h4-5H,1-3H3
InChIKeyJSYBWVOJKBRSHG-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.30
Rot. Bonds2

About methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate

methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 162342579) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID162342579
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2cc(OC)c(Br)cc2c1C
InChIInChI=1S/C12H11BrO4/c1-6-7-4-8(13)10(15-2)5-9(7)17-11(6)12(14)16-3/h4-5H,1-3H3
InChIKeyJSYBWVOJKBRSHG-UHFFFAOYSA-N
XLogP3.30
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(diethylamino)ethyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate;hydrochloride
CID 23620411
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
ethyl 6-bromo-5-methoxy-2-(sulfanylmethyl)-1-benzofuran-3-carboxylate
CID 14469048
6-bromo-4-ethyl-7-methoxychromen-2-one
CID 130464576
6,7-dimethoxy-3-methyl-4-oxochromene-2-carboxylic acid
CID 53231247
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 4800746
5-bromo-N-(4-methoxy-3-sulfamoylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 26921628
3,7-dibromo-2-methoxy-8-methyldibenzofuran
CID 159921662
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 162342579) is methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate is COC(=O)c1oc2cc(OC)c(Br)cc2c1C.
What is the InChIKey of methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JSYBWVOJKBRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-6-7-4-8(13)10(15-2)5-9(7)17-11(6)12(14)16-3/h4-5H,1-3H3.
What are the key properties of methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate?
methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 299.12 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 162342579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).