2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate

C16H21BrO4 — CID 55476277

IUPAC2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESC=C(C)COC(=O)Cc1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C16H21BrO4/c1-5-19-14-7-12(8-16(18)21-10-11(3)4)13(17)9-15(14)20-6-2/h7,9H,3,5-6,8,10H2,1-2,4H3
InChIKeyNNSGVAAGZVAJSW-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.91
Rot. Bonds8

About 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate

2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate (PubChem CID 55476277) has the molecular formula C16H21BrO4 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
PubChem CID55476277
Molecular FormulaC16H21BrO4
Molecular Weight357.24 g/mol
Exact Mass356.06
IUPAC Name2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESC=C(C)COC(=O)Cc1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C16H21BrO4/c1-5-19-14-7-12(8-16(18)21-10-11(3)4)13(17)9-15(14)20-6-2/h7,9H,3,5-6,8,10H2,1-2,4H3
InChIKeyNNSGVAAGZVAJSW-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
CID 45371599
(4-cyanophenyl)methyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 8536200
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 27804316
[2-(dimethylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 8921159
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 8921177
N-(2-amino-2-methylpropyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119626386
N-(4-acetamidophenyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 27648826
2-(pyridine-4-carbonylamino)ethyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 75416268
4-(2-bromo-4,5-diethoxyphenyl)butanoic acid
CID 43330604
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 43032140
2-(2-bromo-4,5-diethoxyphenyl)-N-cyclopropyl-N-prop-2-enylacetamide
CID 75441137

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The IUPAC name of 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate (CID 55476277) is 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate.
What is the SMILES notation for 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The canonical SMILES for 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate is C=C(C)COC(=O)Cc1cc(OCC)c(OCC)cc1Br.
What is the InChIKey of 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The InChIKey is NNSGVAAGZVAJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO4/c1-5-19-14-7-12(8-16(18)21-10-11(3)4)13(17)9-15(14)20-6-2/h7,9H,3,5-6,8,10H2,1-2,4H3.
What are the key properties of 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate?
2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate has a molecular weight of 357.24 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate is sourced from PubChem (CID 55476277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).