3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid

C18H17BrO5 — CID 54854552

IUPAC3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C18H17BrO5/c1-11(2)10-23-14-6-3-12(4-7-14)18(22)24-16-8-5-13(17(20)21)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyYWHIQYSWARNSJQ-UHFFFAOYSA-N
MW393.23 g/mol
LogP4.40
Rot. Bonds6

About 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid

3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid (PubChem CID 54854552) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
PubChem CID54854552
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
SMILESCC(C)COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1
InChIInChI=1S/C18H17BrO5/c1-11(2)10-23-14-6-3-12(4-7-14)18(22)24-16-8-5-13(17(20)21)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyYWHIQYSWARNSJQ-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'}

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Related Compounds

(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(4-bromophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012747
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(4-iodophenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 17086619
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propan-2-yloxybenzoate
CID 17149644
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
(2-bromo-4-butan-2-ylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 17187830

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid (CID 54854552) is 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid is CC(C)COc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid?
The InChIKey is YWHIQYSWARNSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-11(2)10-23-14-6-3-12(4-7-14)18(22)24-16-8-5-13(17(20)21)9-15(16)19/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid?
3-bromo-4-[4-(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 3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).