ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate

C14H15BrO5 — CID 73351098

IUPACethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(Br)c(OC)cc(OC)c2c1C
InChIInChI=1S/C14H15BrO5/c1-5-19-14(16)12-7(2)10-8(17-3)6-9(18-4)11(15)13(10)20-12/h6H,5H2,1-4H3
InChIKeyBHKWGVZRHLMIPB-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.70
Rot. Bonds4

About ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate

ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 73351098) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID73351098
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Nameethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(Br)c(OC)cc(OC)c2c1C
InChIInChI=1S/C14H15BrO5/c1-5-19-14(16)12-7(2)10-8(17-3)6-9(18-4)11(15)13(10)20-12/h6H,5H2,1-4H3
InChIKeyBHKWGVZRHLMIPB-UHFFFAOYSA-N
XLogP3.70
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate (CID 73351098) is ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(Br)c(OC)cc(OC)c2c1C.
What is the InChIKey of ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is BHKWGVZRHLMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-5-19-14(16)12-7(2)10-8(17-3)6-9(18-4)11(15)13(10)20-12/h6H,5H2,1-4H3.
What are the key properties of ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate?
ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 343.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4,6-dimethoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 73351098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).