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

C13H13BrO4 — CID 698979

IUPACethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12
InChIInChI=1S/C13H13BrO4/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-6H,4H2,1-3H3
InChIKeyYMRBBUIXCMTGPC-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.69
Rot. Bonds3

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

ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 698979) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID698979
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Nameethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12
InChIInChI=1S/C13H13BrO4/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-6H,4H2,1-3H3
InChIKeyYMRBBUIXCMTGPC-UHFFFAOYSA-N
XLogP3.69
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate (CID 698979) is ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is YMRBBUIXCMTGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-4-17-13(15)12-7(2)18-10-6-9(14)11(16-3)5-8(10)12/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate?
ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 698979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).