5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid

C18H16Br2O5 — CID 54854198

IUPAC5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H16Br2O5/c1-10(2)9-24-15-5-3-12(20)8-14(15)18(23)25-16-6-4-11(19)7-13(16)17(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyBBQZZVWNHHBPAD-UHFFFAOYSA-N
MW472.13 g/mol
LogP5.16
Rot. Bonds6

About 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid

5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid (PubChem CID 54854198) has the molecular formula C18H16Br2O5 and a molecular weight of 472.13 g/mol. Its IUPAC name is 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
PubChem CID54854198
Molecular FormulaC18H16Br2O5
Molecular Weight472.13 g/mol
Exact Mass469.94
IUPAC Name5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H16Br2O5/c1-10(2)9-24-15-5-3-12(20)8-14(15)18(23)25-16-6-4-11(19)7-13(16)17(21)22/h3-8,10H,9H2,1-2H3,(H,21,22)
InChIKeyBBQZZVWNHHBPAD-UHFFFAOYSA-N
XLogP5.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.13
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672
5-bromo-2-[2-[di(propan-2-yl)amino]-2-oxoethoxy]benzoic acid
CID 103601812
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
3-(2,4-dibromophenoxy)-2-methylpropanoic acid
CID 43538016
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid (CID 54854198) is 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid is CC(C)COc1ccc(Br)cc1C(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The InChIKey is BBQZZVWNHHBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O5/c1-10(2)9-24-15-5-3-12(20)8-14(15)18(23)25-16-6-4-11(19)7-13(16)17(21)22/h3-8,10H,9H2,1-2H3,(H,21,22).
What are the key properties of 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid has a molecular weight of 472.13 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).