ethyl 4-bromo-3-methyl-5-propoxybenzoate

C13H17BrO3 — CID 134593928

IUPACethyl 4-bromo-3-methyl-5-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC)cc(C)c1Br
InChIInChI=1S/C13H17BrO3/c1-4-6-17-11-8-10(13(15)16-5-2)7-9(3)12(11)14/h7-8H,4-6H2,1-3H3
InChIKeyBDQBMJMZLZMQOB-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-bromo-3-methyl-5-propoxybenzoate

ethyl 4-bromo-3-methyl-5-propoxybenzoate (PubChem CID 134593928) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 4-bromo-3-methyl-5-propoxybenzoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-methyl-5-propoxybenzoate
PubChem CID134593928
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 4-bromo-3-methyl-5-propoxybenzoate
SMILESCCCOc1cc(C(=O)OCC)cc(C)c1Br
InChIInChI=1S/C13H17BrO3/c1-4-6-17-11-8-10(13(15)16-5-2)7-9(3)12(11)14/h7-8H,4-6H2,1-3H3
InChIKeyBDQBMJMZLZMQOB-UHFFFAOYSA-N
XLogP3.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 3-amino-4-bromo-5-methoxybenzoate
CID 171021080
5-ethoxycarbonyl-3-propoxypyridine-2-carboxylic acid
CID 22923831
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
ethyl 4-(4-fluorophenyl)-3-hydroxy-5-propoxybenzoate
CID 90424026
propyl 3-bromo-5-methylbenzoate
CID 115999532
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-methyl-5-propoxybenzoate?
The IUPAC name of ethyl 4-bromo-3-methyl-5-propoxybenzoate (CID 134593928) is ethyl 4-bromo-3-methyl-5-propoxybenzoate.
What is the SMILES notation for ethyl 4-bromo-3-methyl-5-propoxybenzoate?
The canonical SMILES for ethyl 4-bromo-3-methyl-5-propoxybenzoate is CCCOc1cc(C(=O)OCC)cc(C)c1Br.
What is the InChIKey of ethyl 4-bromo-3-methyl-5-propoxybenzoate?
The InChIKey is BDQBMJMZLZMQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-4-6-17-11-8-10(13(15)16-5-2)7-9(3)12(11)14/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 4-bromo-3-methyl-5-propoxybenzoate?
ethyl 4-bromo-3-methyl-5-propoxybenzoate has a molecular weight of 301.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-methyl-5-propoxybenzoate is sourced from PubChem (CID 134593928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).