ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate

C12H13BrO4 — CID 117484723

IUPACethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H13BrO4/c1-2-16-12(15)10(14)9-6-8(13)5-7-3-4-17-11(7)9/h5-6,10,14H,2-4H2,1H3
InChIKeyQEOPPBDSHFDYDY-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.98
Rot. Bonds3

About ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate

ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate (PubChem CID 117484723) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
PubChem CID117484723
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H13BrO4/c1-2-16-12(15)10(14)9-6-8(13)5-7-3-4-17-11(7)9/h5-6,10,14H,2-4H2,1H3
InChIKeyQEOPPBDSHFDYDY-UHFFFAOYSA-N
XLogP1.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
CID 113403461
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-ethoxyphenyl)methanol
CID 104542962
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 104541970
2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
CID 104541953
ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
CID 103265091
methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
CID 104541955
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromo-2-methylphenyl)methanol
CID 104543001
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(4-ethoxy-2-fluorophenyl)methanol
CID 141414346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate (CID 117484723) is ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate?
The InChIKey is QEOPPBDSHFDYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-16-12(15)10(14)9-6-8(13)5-7-3-4-17-11(7)9/h5-6,10,14H,2-4H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate?
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate has a molecular weight of 301.14 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate is sourced from PubChem (CID 117484723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).