tert-butyl 4-bromo-3-ethoxybenzoate

C13H17BrO3 — CID 146034938

IUPACtert-butyl 4-bromo-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C13H17BrO3/c1-5-16-11-8-9(6-7-10(11)14)12(15)17-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyGQUYBRRODKFNMO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.80
Rot. Bonds3

About tert-butyl 4-bromo-3-ethoxybenzoate

tert-butyl 4-bromo-3-ethoxybenzoate (PubChem CID 146034938) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-ethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-ethoxybenzoate
PubChem CID146034938
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nametert-butyl 4-bromo-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C13H17BrO3/c1-5-16-11-8-9(6-7-10(11)14)12(15)17-13(2,3)4/h6-8H,5H2,1-4H3
InChIKeyGQUYBRRODKFNMO-UHFFFAOYSA-N
XLogP3.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-ethoxy-3-sulfamoylbenzoate
CID 65380420
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
tert-butyl 3-bromo-6-ethoxy-2-formylbenzoate
CID 159777200
tert-butyl 3-bromo-5-(2-ethoxyphenyl)benzoate
CID 170794832
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
tert-butyl 4-(1-bromoethyl)-3-methoxybenzoate
CID 70352105
tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
4-bromo-3-ethoxy-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67216147
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-ethoxybenzoate?
The IUPAC name of tert-butyl 4-bromo-3-ethoxybenzoate (CID 146034938) is tert-butyl 4-bromo-3-ethoxybenzoate.
What is the SMILES notation for tert-butyl 4-bromo-3-ethoxybenzoate?
The canonical SMILES for tert-butyl 4-bromo-3-ethoxybenzoate is CCOc1cc(C(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl 4-bromo-3-ethoxybenzoate?
The InChIKey is GQUYBRRODKFNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-5-16-11-8-9(6-7-10(11)14)12(15)17-13(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-3-ethoxybenzoate?
tert-butyl 4-bromo-3-ethoxybenzoate has a molecular weight of 301.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-ethoxybenzoate is sourced from PubChem (CID 146034938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).