3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid

C12H14Br2O5 — CID 107738731

IUPAC3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H14Br2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyGMXLQMQIWVLGGG-UHFFFAOYSA-N
MW398.05 g/mol
LogP2.69
Rot. Bonds7

About 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid

3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid (PubChem CID 107738731) has the molecular formula C12H14Br2O5 and a molecular weight of 398.05 g/mol. Its IUPAC name is 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
PubChem CID107738731
Molecular FormulaC12H14Br2O5
Molecular Weight398.05 g/mol
Exact Mass395.92
IUPAC Name3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
SMILESCCOCC(O)COc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C12H14Br2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyGMXLQMQIWVLGGG-UHFFFAOYSA-N
XLogP2.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.05
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-chloro-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 63934576
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
2-chloro-5-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 106500831
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid (CID 107738731) is 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid is CCOCC(O)COc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
The InChIKey is GMXLQMQIWVLGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O5/c1-2-18-5-8(15)6-19-11-9(13)3-7(12(16)17)4-10(11)14/h3-4,8,15H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid?
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid has a molecular weight of 398.05 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid is sourced from PubChem (CID 107738731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).