methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate

C13H15BrO4 — CID 134648175

IUPACmethyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cccc(Br)c1C(=O)OC
InChIInChI=1S/C13H15BrO4/c1-3-18-11(15)8-7-9-5-4-6-10(14)12(9)13(16)17-2/h4-6H,3,7-8H2,1-2H3
InChIKeyOECVWLUZFZBRAS-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate

methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate (PubChem CID 134648175) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
PubChem CID134648175
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Namemethyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate
SMILESCCOC(=O)CCc1cccc(Br)c1C(=O)OC
InChIInChI=1S/C13H15BrO4/c1-3-18-11(15)8-7-9-5-4-6-10(14)12(9)13(16)17-2/h4-6H,3,7-8H2,1-2H3
InChIKeyOECVWLUZFZBRAS-UHFFFAOYSA-N
XLogP2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-bromo-6-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 134634878
methyl 2-cyano-3-(3-ethoxy-3-oxopropyl)benzoate
CID 134649646
methyl 2-bromo-6-(2-oxopropyl)benzoate
CID 134648674
ethyl 5-(2-bromophenyl)-3-oxopentanoate
CID 66856925
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
ethyl 2-bromo-6-hydrazinylbenzoate
CID 131011841
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate?
The IUPAC name of methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate (CID 134648175) is methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate.
What is the SMILES notation for methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate?
The canonical SMILES for methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate is CCOC(=O)CCc1cccc(Br)c1C(=O)OC.
What is the InChIKey of methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate?
The InChIKey is OECVWLUZFZBRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-18-11(15)8-7-9-5-4-6-10(14)12(9)13(16)17-2/h4-6H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate?
methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate has a molecular weight of 315.16 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-6-(3-ethoxy-3-oxopropyl)benzoate is sourced from PubChem (CID 134648175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).