3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid

C13H17BrO5 — CID 60886297

IUPAC3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCC(C)(C)O
InChIInChI=1S/C13H17BrO5/c1-4-18-10-6-8(12(15)16)5-9(14)11(10)19-7-13(2,3)17/h5-6,17H,4,7H2,1-3H3,(H,15,16)
InChIKeyWLUMXOZJXSGAIU-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.70
Rot. Bonds6

About 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid

3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid (PubChem CID 60886297) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
PubChem CID60886297
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCC(C)(C)O
InChIInChI=1S/C13H17BrO5/c1-4-18-10-6-8(12(15)16)5-9(14)11(10)19-7-13(2,3)17/h5-6,17H,4,7H2,1-3H3,(H,15,16)
InChIKeyWLUMXOZJXSGAIU-UHFFFAOYSA-N
XLogP2.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104
3-bromo-5-ethoxy-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]benzoic acid
CID 43627107
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-bromo-5-methoxy-4-(2,2,2-trifluoroethoxy)benzoic acid
CID 43622512
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid (CID 60886297) is 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCC(C)(C)O.
What is the InChIKey of 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid?
The InChIKey is WLUMXOZJXSGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-4-18-10-6-8(12(15)16)5-9(14)11(10)19-7-13(2,3)17/h5-6,17H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid?
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid has a molecular weight of 333.18 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid is sourced from PubChem (CID 60886297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).