2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C14H15BrO4 — CID 55354978

IUPAC2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C14H15BrO4/c1-3-17-6-7-18-14(16)13-9(2)11-8-10(15)4-5-12(11)19-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFGIDAPSUFPGRSP-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.70
Rot. Bonds5

About 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 55354978) has the molecular formula C14H15BrO4 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID55354978
Molecular FormulaC14H15BrO4
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOCCOC(=O)c1oc2ccc(Br)cc2c1C
InChIInChI=1S/C14H15BrO4/c1-3-17-6-7-18-14(16)13-9(2)11-8-10(15)4-5-12(11)19-13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFGIDAPSUFPGRSP-UHFFFAOYSA-N
XLogP3.70
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 78915211
3-cyanopropyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 39903155
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55305723
ethyl 5-[(4-bromophenyl)sulfonylamino]-3-methyl-1-benzofuran-2-carboxylate
CID 127048856
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
ethyl 2-[(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetate
CID 78901773
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 2595674
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 55354978) is 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is CCOCCOC(=O)c1oc2ccc(Br)cc2c1C.
What is the InChIKey of 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is FGIDAPSUFPGRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO4/c1-3-17-6-7-18-14(16)13-9(2)11-8-10(15)4-5-12(11)19-13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 327.17 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 55354978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).