ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate

C12H13BrO5 — CID 1475187

IUPACethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate
SMILESCCOC(=O)COc1c(C=O)cc(Br)cc1OC
InChIInChI=1S/C12H13BrO5/c1-3-17-11(15)7-18-12-8(6-14)4-9(13)5-10(12)16-2/h4-6H,3,7H2,1-2H3
InChIKeyCDFJGOAIKJRSEA-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.21
Rot. Bonds6

About ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate

ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate (PubChem CID 1475187) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate
PubChem CID1475187
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Nameethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate
SMILESCCOC(=O)COc1c(C=O)cc(Br)cc1OC
InChIInChI=1S/C12H13BrO5/c1-3-17-11(15)7-18-12-8(6-14)4-9(13)5-10(12)16-2/h4-6H,3,7H2,1-2H3
InChIKeyCDFJGOAIKJRSEA-UHFFFAOYSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate?
The IUPAC name of ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate (CID 1475187) is ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate is CCOC(=O)COc1c(C=O)cc(Br)cc1OC.
What is the InChIKey of ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate?
The InChIKey is CDFJGOAIKJRSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-3-17-11(15)7-18-12-8(6-14)4-9(13)5-10(12)16-2/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate?
ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate has a molecular weight of 317.14 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-formyl-6-methoxyphenoxy)acetate is sourced from PubChem (CID 1475187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).