ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate

C15H19BrO4 — CID 134649746

IUPACethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1ccc(C(=O)OCC)c(CBr)c1
InChIInChI=1S/C15H19BrO4/c1-3-19-14(17)8-6-11-5-7-13(12(9-11)10-16)15(18)20-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeySEMKFRICUGCZNG-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate

ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134649746) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134649746
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Nameethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1ccc(C(=O)OCC)c(CBr)c1
InChIInChI=1S/C15H19BrO4/c1-3-19-14(17)8-6-11-5-7-13(12(9-11)10-16)15(18)20-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3
InChIKeySEMKFRICUGCZNG-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(bromomethyl)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134648728
ethyl 2-(3-ethoxy-3-oxopropyl)-4-hydroxybenzoate
CID 134641178
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
ethyl 3-[4-bromo-3-(chloromethyl)phenyl]propanoate
CID 131612411
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
ethyl 2-(bromomethyl)-5-(2-cyanoethyl)benzoate
CID 134648738
ethyl 3-[4-bromo-3-(cyanomethyl)phenyl]propanoate
CID 134632657
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate (CID 134649746) is ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1ccc(C(=O)OCC)c(CBr)c1.
What is the InChIKey of ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is SEMKFRICUGCZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-19-14(17)8-6-11-5-7-13(12(9-11)10-16)15(18)20-4-2/h5,7,9H,3-4,6,8,10H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate?
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 343.22 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134649746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).