ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate

C12H13BrO4 — CID 976960

IUPACethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C12H13BrO4/c1-3-16-12(15)8(2)17-10-4-5-11(13)9(6-10)7-14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyOTNGXQXOYZJDME-MRVPVSSYSA-N
MW301.14 g/mol
LogP2.59
Rot. Bonds5

About ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate

ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate (PubChem CID 976960) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
PubChem CID976960
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C12H13BrO4/c1-3-16-12(15)8(2)17-10-4-5-11(13)9(6-10)7-14/h4-8H,3H2,1-2H3/t8-/m1/s1
InChIKeyOTNGXQXOYZJDME-MRVPVSSYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate?
The IUPAC name of ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate (CID 976960) is ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate.
What is the SMILES notation for ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate?
The canonical SMILES for ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate is CCOC(=O)[C@@H](C)Oc1ccc(Br)c(C=O)c1.
What is the InChIKey of ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate?
The InChIKey is OTNGXQXOYZJDME-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-3-16-12(15)8(2)17-10-4-5-11(13)9(6-10)7-14/h4-8H,3H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate?
ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate is sourced from PubChem (CID 976960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).