[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid

C11H16BrO5P — CID 88731355

IUPAC[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Br)c1ccc(OC)c(OC)c1
InChIInChI=1S/C11H16BrO5P/c1-4-17-18(13,14)11(12)8-5-6-9(15-2)10(7-8)16-3/h5-7,11H,4H2,1-3H3,(H,13,14)
InChIKeyQCASANXZIUOHIF-UHFFFAOYSA-N
MW339.12 g/mol
LogP3.32
Rot. Bonds6

About [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid

[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid (PubChem CID 88731355) has the molecular formula C11H16BrO5P and a molecular weight of 339.12 g/mol. Its IUPAC name is [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
PubChem CID88731355
Molecular FormulaC11H16BrO5P
Molecular Weight339.12 g/mol
Exact Mass337.99
IUPAC Name[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C(Br)c1ccc(OC)c(OC)c1
InChIInChI=1S/C11H16BrO5P/c1-4-17-18(13,14)11(12)8-5-6-9(15-2)10(7-8)16-3/h5-7,11H,4H2,1-3H3,(H,13,14)
InChIKeyQCASANXZIUOHIF-UHFFFAOYSA-N
XLogP3.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic 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

[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
(R)-diethoxyphosphoryl-(3-ethoxy-4-methoxyphenyl)methanamine
CID 171192311
2-[diethoxyphosphoryl-(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenol
CID 162399742
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(2-methoxy-4-propan-2-ylphenyl) dihydrogen phosphate
CID 22952871
(R)-diethoxyphosphoryl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 171192428
1-(3,4-dimethoxyphenyl)-1-propoxypentan-2-one
CID 83226465
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044

Frequently Asked Questions

What is the IUPAC name of [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid?
The IUPAC name of [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid (CID 88731355) is [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid.
What is the SMILES notation for [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid?
The canonical SMILES for [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid is CCOP(=O)(O)C(Br)c1ccc(OC)c(OC)c1.
What is the InChIKey of [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid?
The InChIKey is QCASANXZIUOHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrO5P/c1-4-17-18(13,14)11(12)8-5-6-9(15-2)10(7-8)16-3/h5-7,11H,4H2,1-3H3,(H,13,14).
What are the key properties of [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid?
[bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid has a molecular weight of 339.12 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo-(3,4-dimethoxyphenyl)methyl]-ethoxyphosphinic acid is sourced from PubChem (CID 88731355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).