[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

C21H28BrO5P — CID 70679365

IUPAC[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
SMILESCCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1
InChIInChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)
InChIKeyXTZIHTNEICPHNT-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.57
Rot. Bonds12

About [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid

[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid (PubChem CID 70679365) has the molecular formula C21H28BrO5P and a molecular weight of 471.33 g/mol. Its IUPAC name is [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid.

Molecular Properties

Compound Name[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
PubChem CID70679365
Molecular FormulaC21H28BrO5P
Molecular Weight471.33 g/mol
Exact Mass470.09
IUPAC Name[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid
SMILESCCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1
InChIInChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25)
InChIKeyXTZIHTNEICPHNT-UHFFFAOYSA-N
XLogP5.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid?
The IUPAC name of [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid (CID 70679365) is [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid.
What is the SMILES notation for [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid?
The canonical SMILES for [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid is CCCCCCCCOc1cccc(COc2ccc(Br)cc2P(=O)(O)O)c1.
What is the InChIKey of [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid?
The InChIKey is XTZIHTNEICPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrO5P/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-20-12-11-18(22)15-21(20)28(23,24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H2,23,24,25).
What are the key properties of [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid?
[5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid has a molecular weight of 471.33 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(3-octoxyphenyl)methoxy]phenyl]phosphonic acid is sourced from PubChem (CID 70679365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).