3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid

C16H13BrO5 — CID 54855265

IUPAC3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrO5/c1-2-21-14-7-6-11(17)9-13(14)16(20)22-12-5-3-4-10(8-12)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLJCZTEMHVSDQRY-UHFFFAOYSA-N
MW365.18 g/mol
LogP3.77
Rot. Bonds5

About 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid

3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid (PubChem CID 54855265) has the molecular formula C16H13BrO5 and a molecular weight of 365.18 g/mol. Its IUPAC name is 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
PubChem CID54855265
Molecular FormulaC16H13BrO5
Molecular Weight365.18 g/mol
Exact Mass363.99
IUPAC Name3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrO5/c1-2-21-14-7-6-11(17)9-13(14)16(20)22-12-5-3-4-10(8-12)15(18)19/h3-9H,2H2,1H3,(H,18,19)
InChIKeyLJCZTEMHVSDQRY-UHFFFAOYSA-N
XLogP3.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.18
LogP ≤ 53.77
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

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
3-[2-(4-bromo-2-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992717
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287
3-[(5-bromo-2-ethoxybenzoyl)amino]benzoic acid
CID 1026604
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
5-bromo-2-[3-(2-ethoxyethoxy)benzoyl]oxybenzoic acid
CID 54854445
3-(2-propoxybenzoyl)oxybenzoic acid
CID 54854771
bromobenzene;3-ethoxybenzoic acid
CID 174626248
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
CID 54854392
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17171240

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid (CID 54855265) is 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid is CCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid?
The InChIKey is LJCZTEMHVSDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO5/c1-2-21-14-7-6-11(17)9-13(14)16(20)22-12-5-3-4-10(8-12)15(18)19/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid?
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid has a molecular weight of 365.18 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54855265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).