5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid

C14H8Br2O5 — CID 54758731

IUPAC5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H8Br2O5/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyMVAAOKRMPXRIJL-UHFFFAOYSA-N
MW416.02 g/mol
LogP4.40
Rot. Bonds4

About 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid

5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid (PubChem CID 54758731) has the molecular formula C14H8Br2O5 and a molecular weight of 416.02 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
PubChem CID54758731
Molecular FormulaC14H8Br2O5
Molecular Weight416.02 g/mol
Exact Mass413.87
IUPAC Name5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C14H8Br2O5/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChIKeyMVAAOKRMPXRIJL-UHFFFAOYSA-N
XLogP4.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.02
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
5-bromo-2-[(3-chloro-4-pyridinyl)oxy]benzoic acid
CID 113434920
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
5-bromo-2-pyrimidin-4-yloxybenzoic acid
CID 107730200
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid?
The IUPAC name of 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid (CID 54758731) is 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid is O=C(O)c1cc(Br)ccc1Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid?
The InChIKey is MVAAOKRMPXRIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2O5/c15-7-1-3-11(9(5-7)13(17)18)21-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20).
What are the key properties of 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid?
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid has a molecular weight of 416.02 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid is sourced from PubChem (CID 54758731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).