3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid

C16H12Br2O5 — CID 54854376

IUPAC3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C16H12Br2O5/c1-2-22-13-5-4-10(8-11(13)17)16(21)23-14-6-3-9(15(19)20)7-12(14)18/h3-8H,2H2,1H3,(H,19,20)
InChIKeyMCLJUTUQQWZFSD-UHFFFAOYSA-N
MW444.08 g/mol
LogP4.53
Rot. Bonds5

About 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid

3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid (PubChem CID 54854376) has the molecular formula C16H12Br2O5 and a molecular weight of 444.08 g/mol. Its IUPAC name is 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
PubChem CID54854376
Molecular FormulaC16H12Br2O5
Molecular Weight444.08 g/mol
Exact Mass441.91
IUPAC Name3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br
InChIInChI=1S/C16H12Br2O5/c1-2-22-13-5-4-10(8-11(13)17)16(21)23-14-6-3-9(15(19)20)7-12(14)18/h3-8H,2H2,1H3,(H,19,20)
InChIKeyMCLJUTUQQWZFSD-UHFFFAOYSA-N
XLogP4.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 54.53
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-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
(2-bromo-4-methylphenyl) 4-ethoxybenzoate
CID 23011316

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid?
The IUPAC name of 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid (CID 54854376) is 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid is CCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2Br)cc1Br.
What is the InChIKey of 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid?
The InChIKey is MCLJUTUQQWZFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O5/c1-2-22-13-5-4-10(8-11(13)17)16(21)23-14-6-3-9(15(19)20)7-12(14)18/h3-8H,2H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid?
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid has a molecular weight of 444.08 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).