5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid

C18H17BrO5 — CID 54854474

IUPAC5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
SMILESCCC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrO5/c1-3-11(2)23-14-7-4-12(5-8-14)18(22)24-16-9-6-13(19)10-15(16)17(20)21/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyFDVPIRUCARQOAA-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.54
Rot. Bonds6

About 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid

5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid (PubChem CID 54854474) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
PubChem CID54854474
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid
SMILESCCC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)O)cc1
InChIInChI=1S/C18H17BrO5/c1-3-11(2)23-14-7-4-12(5-8-14)18(22)24-16-9-6-13(19)10-15(16)17(20)21/h4-11H,3H2,1-2H3,(H,20,21)
InChIKeyFDVPIRUCARQOAA-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(4-butan-2-yloxybenzoyl)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

4-butan-2-yloxybenzoic acid
CID 5132695
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(2-bromo-4-ethylphenyl) 4-propan-2-yloxybenzoate
CID 23011933
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
[4-[5-[4-(4-butan-2-yloxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-butan-2-yloxybenzoate
CID 102597311
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
2-butan-2-yloxy-5-methylbenzoic acid
CID 61379818
5-bromo-N-(4-butan-2-yloxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17160665
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid?
The IUPAC name of 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid (CID 54854474) is 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid?
The canonical SMILES for 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid is CCC(C)Oc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)O)cc1.
What is the InChIKey of 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid?
The InChIKey is FDVPIRUCARQOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-11(2)23-14-7-4-12(5-8-14)18(22)24-16-9-6-13(19)10-15(16)17(20)21/h4-11H,3H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid?
5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid has a molecular weight of 393.23 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-butan-2-yloxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).