ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate

C13H17BrO4 — CID 22459007

IUPACethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(OCCCBr)cc1
InChIInChI=1S/C13H17BrO4/c1-2-17-13(16)12(15)10-4-6-11(7-5-10)18-9-3-8-14/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyAPKCSARWUCFEEN-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.45
Rot. Bonds7

About ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate

ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate (PubChem CID 22459007) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
PubChem CID22459007
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Nameethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(OCCCBr)cc1
InChIInChI=1S/C13H17BrO4/c1-2-17-13(16)12(15)10-4-6-11(7-5-10)18-9-3-8-14/h4-7,12,15H,2-3,8-9H2,1H3
InChIKeyAPKCSARWUCFEEN-UHFFFAOYSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[3-(4-bromobutoxy)phenyl]-2-hydroxyacetate
CID 69352259
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
ethyl 3-amino-3-(4-butoxyphenyl)propanoate
CID 4715172
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate (CID 22459007) is ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(OCCCBr)cc1.
What is the InChIKey of ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate?
The InChIKey is APKCSARWUCFEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-2-17-13(16)12(15)10-4-6-11(7-5-10)18-9-3-8-14/h4-7,12,15H,2-3,8-9H2,1H3.
What are the key properties of ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate?
ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate has a molecular weight of 317.18 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 22459007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).