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

C18H17BrO5 — CID 54854563

IUPAC5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccccc1C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H17BrO5/c1-11(2)10-23-15-6-4-3-5-13(15)18(22)24-16-8-7-12(19)9-14(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyRQQJPPATUNNZMQ-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.40
Rot. Bonds6

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

5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid (PubChem CID 54854563) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
PubChem CID54854563
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccccc1C(=O)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C18H17BrO5/c1-11(2)10-23-15-6-4-3-5-13(15)18(22)24-16-8-7-12(19)9-14(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyRQQJPPATUNNZMQ-UHFFFAOYSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[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-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
4-[5-bromo-2-(2-methylpropoxy)phenyl]-4-oxobutanoic acid
CID 82051290
5-bromo-2-[2-(2-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 22683649
sulfanyl 2-(2-methylpropoxy)benzoate
CID 166873129
5-bromo-2-(2,2-difluoroethoxy)benzoic acid
CID 60922935
5-bromo-2-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854378
5-bromo-2-(2-methylpropoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130986
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
(4-bromo-2-chlorophenyl) 2-(2-phenoxyethoxy)benzoate
CID 23012046
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
5-bromo-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484672

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid (CID 54854563) is 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid is CC(C)COc1ccccc1C(=O)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The InChIKey is RQQJPPATUNNZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-11(2)10-23-15-6-4-3-5-13(15)18(22)24-16-8-7-12(19)9-14(16)17(20)21/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid?
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid has a molecular weight of 393.23 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).