5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid

C14H6Br2Cl2O4 — CID 142721146

IUPAC5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)cc1-c1cc(Cl)c(Br)cc1C(=O)O
InChIInChI=1S/C14H6Br2Cl2O4/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4H,(H,19,20)(H,21,22)
InChIKeyHAFYTYXIOANMIY-UHFFFAOYSA-N
MW468.91 g/mol
LogP5.58
Rot. Bonds3

About 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid

5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid (PubChem CID 142721146) has the molecular formula C14H6Br2Cl2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
PubChem CID142721146
Molecular FormulaC14H6Br2Cl2O4
Molecular Weight468.91 g/mol
Exact Mass465.80
IUPAC Name5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid
SMILESO=C(O)c1cc(Br)c(Cl)cc1-c1cc(Cl)c(Br)cc1C(=O)O
InChIInChI=1S/C14H6Br2Cl2O4/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4H,(H,19,20)(H,21,22)
InChIKeyHAFYTYXIOANMIY-UHFFFAOYSA-N
XLogP5.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-4-chlorobenzoic acid
CID 118497106
2-amino-4-bromo-5-chlorobenzoic acid;oxocopper
CID 159753052
4-bromo-5-chloro-2-sulfanylbenzoic acid;hydrochloride
CID 159562776
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
lithium;alumane;2-amino-5-bromo-4-chlorobenzoic acid;(2-amino-5-bromo-4-chlorophenyl)methanol;hydride
CID 158252681
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
CID 21417330
5-chloro-2-(2,4-dichlorophenyl)benzoic acid
CID 114026411
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
4-bromo-2-chloro-5-methylsulfanylbenzoic acid
CID 91881657
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid?
The IUPAC name of 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid (CID 142721146) is 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid.
What is the SMILES notation for 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid?
The canonical SMILES for 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid is O=C(O)c1cc(Br)c(Cl)cc1-c1cc(Cl)c(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid?
The InChIKey is HAFYTYXIOANMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Br2Cl2O4/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4H,(H,19,20)(H,21,22).
What are the key properties of 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid?
5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid has a molecular weight of 468.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-bromo-2-carboxy-5-chlorophenyl)-4-chlorobenzoic acid is sourced from PubChem (CID 142721146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).