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

C13H15BrO4 — CID 113403461

IUPACethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrO4/c1-2-17-13(16)11(15)7-9-6-10(14)5-8-3-4-18-12(8)9/h5-6,11,15H,2-4,7H2,1H3
InChIKeyCKKVNBGZHYLHFO-UHFFFAOYSA-N
MW315.16 g/mol
LogP1.85
Rot. Bonds4

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

ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate (PubChem CID 113403461) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
PubChem CID113403461
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H15BrO4/c1-2-17-13(16)11(15)7-9-6-10(14)5-8-3-4-18-12(8)9/h5-6,11,15H,2-4,7H2,1H3
InChIKeyCKKVNBGZHYLHFO-UHFFFAOYSA-N
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
ethyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-hydroxybutanoate
CID 103265091
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethylpentane-2,3-diol
CID 103449362
3-amino-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methoxybutan-2-one
CID 116594227
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanol
CID 107502934
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylbutan-2-amine
CID 113403543
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115830884
2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115830873
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-3-methoxypentan-2-one
CID 116747601
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-1-(4-methylphenyl)ethyl]hydrazine
CID 105194509
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105178502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate?
The IUPAC name of ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate (CID 113403461) is ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate is CCOC(=O)C(O)Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate?
The InChIKey is CKKVNBGZHYLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-17-13(16)11(15)7-9-6-10(14)5-8-3-4-18-12(8)9/h5-6,11,15H,2-4,7H2,1H3.
What are the key properties of ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate?
ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate has a molecular weight of 315.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxypropanoate is sourced from PubChem (CID 113403461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).