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

C11H10Br2O5 — CID 103694206

IUPAC3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
SMILESCCOC(=O)COc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C11H10Br2O5/c1-2-17-9(14)5-18-10-7(12)3-6(11(15)16)4-8(10)13/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyITRPRMSTFLNOPK-UHFFFAOYSA-N
MW382.00 g/mol
LogP2.85
Rot. Bonds5

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

3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid (PubChem CID 103694206) has the molecular formula C11H10Br2O5 and a molecular weight of 382.00 g/mol. Its IUPAC name is 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
PubChem CID103694206
Molecular FormulaC11H10Br2O5
Molecular Weight382.00 g/mol
Exact Mass379.89
IUPAC Name3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
SMILESCCOC(=O)COc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C11H10Br2O5/c1-2-17-9(14)5-18-10-7(12)3-6(11(15)16)4-8(10)13/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyITRPRMSTFLNOPK-UHFFFAOYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.00
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
CID 107739477
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 107738457
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 43627087
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid?
The IUPAC name of 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid (CID 103694206) is 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid?
The canonical SMILES for 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid is CCOC(=O)COc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid?
The InChIKey is ITRPRMSTFLNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O5/c1-2-17-9(14)5-18-10-7(12)3-6(11(15)16)4-8(10)13/h3-4H,2,5H2,1H3,(H,15,16).
What are the key properties of 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid?
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid has a molecular weight of 382.00 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid is sourced from PubChem (CID 103694206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).