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

C22H17BrO5 — CID 54854543

IUPAC4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H17BrO5/c23-19-14-17(22(26)28-18-9-6-16(7-10-18)21(24)25)8-11-20(19)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,25)
InChIKeyNLZSZDSHJARKCB-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.99
Rot. Bonds7

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

4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid (PubChem CID 54854543) has the molecular formula C22H17BrO5 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
PubChem CID54854543
Molecular FormulaC22H17BrO5
Molecular Weight441.28 g/mol
Exact Mass440.03
IUPAC Name4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1
InChIInChI=1S/C22H17BrO5/c23-19-14-17(22(26)28-18-9-6-16(7-10-18)21(24)25)8-11-20(19)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,25)
InChIKeyNLZSZDSHJARKCB-UHFFFAOYSA-N
XLogP4.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
CID 23013347
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid (CID 54854543) is 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid is O=C(O)c1ccc(OC(=O)c2ccc(OCCc3ccccc3)c(Br)c2)cc1.
What is the InChIKey of 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid?
The InChIKey is NLZSZDSHJARKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO5/c23-19-14-17(22(26)28-18-9-6-16(7-10-18)21(24)25)8-11-20(19)27-13-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,24,25).
What are the key properties of 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid?
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid has a molecular weight of 441.28 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 54854543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).