diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate

C15H17BrO5 — CID 91191624

IUPACdiethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate
SMILESCCOC(=O)C=C(Oc1ccc(C)cc1Br)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-7-6-10(3)8-11(12)16/h6-9H,4-5H2,1-3H3
InChIKeyUEGZZMUMBBCHAB-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.15
Rot. Bonds6

About diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate

diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate (PubChem CID 91191624) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate
PubChem CID91191624
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Namediethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate
SMILESCCOC(=O)C=C(Oc1ccc(C)cc1Br)C(=O)OCC
InChIInChI=1S/C15H17BrO5/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-7-6-10(3)8-11(12)16/h6-9H,4-5H2,1-3H3
InChIKeyUEGZZMUMBBCHAB-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-bromo-3-chlorophenoxy)but-2-enedioate
CID 91547923
diethyl 2-[2-(bromomethyl)phenoxy]but-2-enedioate
CID 91422710
(2-bromo-4-methylphenyl) butanoate
CID 19184226
ethyl 2-(2-bromo-4-methylphenoxy)-2-fluoroacetate
CID 79357029
(2-bromo-4-methylphenyl) 4-ethylbenzoate
CID 19225901
ethyl (Z)-2-amino-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 129236384
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
(2-bromo-4-methylphenyl) N,N-dimethylcarbamate
CID 125485280
ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate
CID 73432786
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663
2-(2-bromo-4-methylphenoxy)ethyl prop-2-enoate
CID 58160674

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate?
The IUPAC name of diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate (CID 91191624) is diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate.
What is the SMILES notation for diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate?
The canonical SMILES for diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate is CCOC(=O)C=C(Oc1ccc(C)cc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate?
The InChIKey is UEGZZMUMBBCHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-4-19-14(17)9-13(15(18)20-5-2)21-12-7-6-10(3)8-11(12)16/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate?
diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate has a molecular weight of 357.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromo-4-methylphenoxy)but-2-enedioate is sourced from PubChem (CID 91191624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).