ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate

C14H17BrO5 — CID 42573561

IUPACethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=O)cc1OCC
InChIInChI=1S/C14H17BrO5/c1-4-18-12-7-10(8-16)6-11(15)13(12)20-9(3)14(17)19-5-2/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVAWNVZAPLXKIKL-SECBINFHSA-N
MW345.19 g/mol
LogP2.99
Rot. Bonds7

About ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate

ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate (PubChem CID 42573561) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
PubChem CID42573561
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Nameethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
SMILESCCOC(=O)[C@@H](C)Oc1c(Br)cc(C=O)cc1OCC
InChIInChI=1S/C14H17BrO5/c1-4-18-12-7-10(8-16)6-11(15)13(12)20-9(3)14(17)19-5-2/h6-9H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVAWNVZAPLXKIKL-SECBINFHSA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-carbamoylpropanamide
CID 43627072
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-propan-2-ylpropanamide
CID 43627073
2-(2-bromo-6-ethoxy-4-formylphenoxy)butanamide
CID 62901389
2-[2-bromo-4-(2-carboxyethenyl)-6-ethoxyphenoxy]propanoic acid
CID 76914316
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
3-bromo-5-ethoxy-4-(6-hydroxyhexoxy)benzaldehyde
CID 107703888
3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43627010
4-(2-bromo-6-ethoxy-4-formylphenoxy)butanenitrile
CID 43627019
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
N-(2-bromo-4,5-dimethylphenyl)-2-(2-bromo-6-ethoxy-4-formylphenoxy)acetamide
CID 3635185
(2-bromo-6-ethoxy-4-formylphenyl) 4-fluorobenzoate
CID 4766712

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate?
The IUPAC name of ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate (CID 42573561) is ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate.
What is the SMILES notation for ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate?
The canonical SMILES for ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate is CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=O)cc1OCC.
What is the InChIKey of ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate?
The InChIKey is VAWNVZAPLXKIKL-SECBINFHSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-4-18-12-7-10(8-16)6-11(15)13(12)20-9(3)14(17)19-5-2/h6-9H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate?
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate has a molecular weight of 345.19 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate is sourced from PubChem (CID 42573561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).