diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate

C15H17BrO5 — CID 91422710

IUPACdiethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate
SMILESCCOC(=O)C=C(Oc1ccccc1CBr)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-3-19-14(17)9-13(15(18)20-4-2)21-12-8-6-5-7-11(12)10-16/h5-9H,3-4,10H2,1-2H3
InChIKeyOJABKAZLPGGTFF-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.97
Rot. Bonds7

About diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate

diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate (PubChem CID 91422710) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate
PubChem CID91422710
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Namediethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate
SMILESCCOC(=O)C=C(Oc1ccccc1CBr)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-3-19-14(17)9-13(15(18)20-4-2)21-12-8-6-5-7-11(12)10-16/h5-9H,3-4,10H2,1-2H3
InChIKeyOJABKAZLPGGTFF-UHFFFAOYSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate?
The IUPAC name of diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate (CID 91422710) is diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate.
What is the SMILES notation for diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate?
The canonical SMILES for diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate is CCOC(=O)C=C(Oc1ccccc1CBr)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate?
The InChIKey is OJABKAZLPGGTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-3-19-14(17)9-13(15(18)20-4-2)21-12-8-6-5-7-11(12)10-16/h5-9H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate?
diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate has a molecular weight of 357.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate is sourced from PubChem (CID 91422710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).