3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid

C19H21Br3O8 — CID 71406625

IUPAC3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid
SMILESCC(C)(Br)C(=O)Oc1cc(C(=O)O)cc(OC(=O)C(C)(C)Br)c1OC(=O)C(C)(C)Br
InChIInChI=1S/C19H21Br3O8/c1-17(2,20)14(25)28-10-7-9(13(23)24)8-11(29-15(26)18(3,4)21)12(10)30-16(27)19(5,6)22/h7-8H,1-6H3,(H,23,24)
InChIKeyNVUXBLGDQDGXEK-UHFFFAOYSA-N
MW617.08 g/mol
LogP4.62
Rot. Bonds7

About 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid

3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid (PubChem CID 71406625) has the molecular formula C19H21Br3O8 and a molecular weight of 617.08 g/mol. Its IUPAC name is 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid.

Molecular Properties

Compound Name3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid
PubChem CID71406625
Molecular FormulaC19H21Br3O8
Molecular Weight617.08 g/mol
Exact Mass613.88
IUPAC Name3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid
SMILESCC(C)(Br)C(=O)Oc1cc(C(=O)O)cc(OC(=O)C(C)(C)Br)c1OC(=O)C(C)(C)Br
InChIInChI=1S/C19H21Br3O8/c1-17(2,20)14(25)28-10-7-9(13(23)24)8-11(29-15(26)18(3,4)21)12(10)30-16(27)19(5,6)22/h7-8H,1-6H3,(H,23,24)
InChIKeyNVUXBLGDQDGXEK-UHFFFAOYSA-N
XLogP4.62
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
CID 139260607
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
3-(2,2-dimethylpropanoyloxy)-4-methylbenzoic acid
CID 174180006
4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678104
3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
CID 131859893
3,5-dibromo-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 107738494
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
4-carboxy-2,6-dimethoxyphenolate
CID 54694262

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid?
The IUPAC name of 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid (CID 71406625) is 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid.
What is the SMILES notation for 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid?
The canonical SMILES for 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid is CC(C)(Br)C(=O)Oc1cc(C(=O)O)cc(OC(=O)C(C)(C)Br)c1OC(=O)C(C)(C)Br.
What is the InChIKey of 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid?
The InChIKey is NVUXBLGDQDGXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br3O8/c1-17(2,20)14(25)28-10-7-9(13(23)24)8-11(29-15(26)18(3,4)21)12(10)30-16(27)19(5,6)22/h7-8H,1-6H3,(H,23,24).
What are the key properties of 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid?
3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid has a molecular weight of 617.08 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris[(2-bromo-2-methylpropanoyl)oxy]benzoic acid is sourced from PubChem (CID 71406625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).