4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid

C17H15BrO6 — CID 54854392

IUPAC4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
SMILESCOCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15BrO6/c1-22-8-9-23-15-7-4-12(18)10-14(15)17(21)24-13-5-2-11(3-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyBKKGUWIOEPFURO-UHFFFAOYSA-N
MW395.21 g/mol
LogP3.39
Rot. Bonds7

About 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid

4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid (PubChem CID 54854392) has the molecular formula C17H15BrO6 and a molecular weight of 395.21 g/mol. Its IUPAC name is 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
PubChem CID54854392
Molecular FormulaC17H15BrO6
Molecular Weight395.21 g/mol
Exact Mass394.01
IUPAC Name4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
SMILESCOCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15BrO6/c1-22-8-9-23-15-7-4-12(18)10-14(15)17(21)24-13-5-2-11(3-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyBKKGUWIOEPFURO-UHFFFAOYSA-N
XLogP3.39
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
N'-benzoyl-5-bromo-2-(2-methoxyethoxy)benzohydrazide
CID 17357395
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
5-bromo-2-(2-methoxyethoxy)-N'-(4-phenylbenzoyl)benzohydrazide
CID 17357345
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
2-[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]benzoic acid
CID 54855912

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid (CID 54854392) is 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid is COCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid?
The InChIKey is BKKGUWIOEPFURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO6/c1-22-8-9-23-15-7-4-12(18)10-14(15)17(21)24-13-5-2-11(3-6-13)16(19)20/h2-7,10H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid?
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid has a molecular weight of 395.21 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).