3,5-dibromo-4-(ethoxymethoxy)benzoic acid

C10H10Br2O4 — CID 107738656

IUPAC3,5-dibromo-4-(ethoxymethoxy)benzoic acid
SMILESCCOCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C10H10Br2O4/c1-2-15-5-16-9-7(11)3-6(10(13)14)4-8(9)12/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyHDCLRBISBORJBA-UHFFFAOYSA-N
MW353.99 g/mol
LogP3.28
Rot. Bonds5

About 3,5-dibromo-4-(ethoxymethoxy)benzoic acid

3,5-dibromo-4-(ethoxymethoxy)benzoic acid (PubChem CID 107738656) has the molecular formula C10H10Br2O4 and a molecular weight of 353.99 g/mol. Its IUPAC name is 3,5-dibromo-4-(ethoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(ethoxymethoxy)benzoic acid
PubChem CID107738656
Molecular FormulaC10H10Br2O4
Molecular Weight353.99 g/mol
Exact Mass351.89
IUPAC Name3,5-dibromo-4-(ethoxymethoxy)benzoic acid
SMILESCCOCOc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C10H10Br2O4/c1-2-15-5-16-9-7(11)3-6(10(13)14)4-8(9)12/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyHDCLRBISBORJBA-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.99
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
1,3-dibromo-5-(bromomethyl)-2-(ethoxymethoxy)benzene
CID 107745815
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3,5-dibromo-4-(4,4-dimethylpentoxy)benzoic acid
CID 114209514
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
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
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(ethoxymethoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(ethoxymethoxy)benzoic acid (CID 107738656) is 3,5-dibromo-4-(ethoxymethoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(ethoxymethoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(ethoxymethoxy)benzoic acid is CCOCOc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(ethoxymethoxy)benzoic acid?
The InChIKey is HDCLRBISBORJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O4/c1-2-15-5-16-9-7(11)3-6(10(13)14)4-8(9)12/h3-4H,2,5H2,1H3,(H,13,14).
What are the key properties of 3,5-dibromo-4-(ethoxymethoxy)benzoic acid?
3,5-dibromo-4-(ethoxymethoxy)benzoic acid has a molecular weight of 353.99 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(ethoxymethoxy)benzoic acid is sourced from PubChem (CID 107738656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).