3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid

C12H15BrO5 — CID 43627109

IUPAC3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCCOC
InChIInChI=1S/C12H15BrO5/c1-3-17-10-7-8(12(14)15)6-9(13)11(10)18-5-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyLPFXUSJXFBVAFY-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.57
Rot. Bonds7

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

3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 43627109) has the molecular formula C12H15BrO5 and a molecular weight of 319.15 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID43627109
Molecular FormulaC12H15BrO5
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCCOC
InChIInChI=1S/C12H15BrO5/c1-3-17-10-7-8(12(14)15)6-9(13)11(10)18-5-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyLPFXUSJXFBVAFY-UHFFFAOYSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
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-(3-methylsulfonylpropoxy)benzoic acid
CID 63191880
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid (CID 43627109) is 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCCOC.
What is the InChIKey of 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is LPFXUSJXFBVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO5/c1-3-17-10-7-8(12(14)15)6-9(13)11(10)18-5-4-16-2/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid?
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 319.15 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 43627109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).