ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate

C15H19BrO4 — CID 139792676

IUPACethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C15H19BrO4/c1-5-19-13(17)11-8-10(9-16)6-7-12(11)20-14(18)15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeySHSOZGIEFIXAIQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.71
Rot. Bonds4

About ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate

ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 139792676) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
PubChem CID139792676
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nameethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate
SMILESCCOC(=O)c1cc(CBr)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C15H19BrO4/c1-5-19-13(17)11-8-10(9-16)6-7-12(11)20-14(18)15(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeySHSOZGIEFIXAIQ-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 5-(bromomethyl)-2-hydrazinylbenzoate
CID 134648710
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 5-(bromomethyl)-2-(1-bromo-2-oxopropyl)benzoate
CID 134648960
ethyl 5-(hydroxymethyl)-2-methoxybenzoate
CID 131750236
diethyl 5-(bromomethyl)pyridine-2,3-dicarboxylate
CID 141448737
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate?
The IUPAC name of ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate (CID 139792676) is ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate.
What is the SMILES notation for ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate?
The canonical SMILES for ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate is CCOC(=O)c1cc(CBr)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate?
The InChIKey is SHSOZGIEFIXAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-5-19-13(17)11-8-10(9-16)6-7-12(11)20-14(18)15(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate?
ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 343.22 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-2-(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 139792676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).