phenyl 4-bromo-2-(methoxymethylidene)butanoate

C12H13BrO3 — CID 67752580

IUPACphenyl 4-bromo-2-(methoxymethylidene)butanoate
SMILESCOC=C(CCBr)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13BrO3/c1-15-9-10(7-8-13)12(14)16-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyQLALRAZMUWRXNE-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.91
Rot. Bonds5

About phenyl 4-bromo-2-(methoxymethylidene)butanoate

phenyl 4-bromo-2-(methoxymethylidene)butanoate (PubChem CID 67752580) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is phenyl 4-bromo-2-(methoxymethylidene)butanoate.

Molecular Properties

Compound Namephenyl 4-bromo-2-(methoxymethylidene)butanoate
PubChem CID67752580
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namephenyl 4-bromo-2-(methoxymethylidene)butanoate
SMILESCOC=C(CCBr)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13BrO3/c1-15-9-10(7-8-13)12(14)16-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3
InChIKeyQLALRAZMUWRXNE-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-2-(methoxymethylidene)butanoate?
The IUPAC name of phenyl 4-bromo-2-(methoxymethylidene)butanoate (CID 67752580) is phenyl 4-bromo-2-(methoxymethylidene)butanoate.
What is the SMILES notation for phenyl 4-bromo-2-(methoxymethylidene)butanoate?
The canonical SMILES for phenyl 4-bromo-2-(methoxymethylidene)butanoate is COC=C(CCBr)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-2-(methoxymethylidene)butanoate?
The InChIKey is QLALRAZMUWRXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-15-9-10(7-8-13)12(14)16-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3.
What are the key properties of phenyl 4-bromo-2-(methoxymethylidene)butanoate?
phenyl 4-bromo-2-(methoxymethylidene)butanoate has a molecular weight of 285.14 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-2-(methoxymethylidene)butanoate is sourced from PubChem (CID 67752580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).