5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid

C18H17BrO6 — CID 54854445

IUPAC5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
SMILESCCOCCOc1cccc(C(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C18H17BrO6/c1-2-23-8-9-24-14-5-3-4-12(10-14)18(22)25-16-7-6-13(19)11-15(16)17(20)21/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)
InChIKeyLVPBYZXHERCBOG-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.78
Rot. Bonds8

About 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid

5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid (PubChem CID 54854445) has the molecular formula C18H17BrO6 and a molecular weight of 409.23 g/mol. Its IUPAC name is 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
PubChem CID54854445
Molecular FormulaC18H17BrO6
Molecular Weight409.23 g/mol
Exact Mass408.02
IUPAC Name5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
SMILESCCOCCOc1cccc(C(=O)Oc2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C18H17BrO6/c1-2-23-8-9-24-14-5-3-4-12(10-14)18(22)25-16-7-6-13(19)11-15(16)17(20)21/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)
InChIKeyLVPBYZXHERCBOG-UHFFFAOYSA-N
XLogP3.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.78
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-bromo-2-methylphenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012119
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
bromobenzene;3-ethoxybenzoic acid
CID 174626248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid (CID 54854445) is 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid is CCOCCOc1cccc(C(=O)Oc2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid?
The InChIKey is LVPBYZXHERCBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO6/c1-2-23-8-9-24-14-5-3-4-12(10-14)18(22)25-16-7-6-13(19)11-15(16)17(20)21/h3-7,10-11H,2,8-9H2,1H3,(H,20,21).
What are the key properties of 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid?
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid has a molecular weight of 409.23 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).