2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid

C22H26FO5P — CID 54336084

IUPAC2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid
SMILESCOC(=O)CC(O)CP(=O)(O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H26FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(26,27)13-18(24)12-22(25)28-4/h5-11,18,24H,12-13H2,1-4H3,(H,26,27)
InChIKeyTVOLKDROVUILGC-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.58
Rot. Bonds7

About 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid

2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid (PubChem CID 54336084) has the molecular formula C22H26FO5P and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid
PubChem CID54336084
Molecular FormulaC22H26FO5P
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid
SMILESCOC(=O)CC(O)CP(=O)(O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C22H26FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(26,27)13-18(24)12-22(25)28-4/h5-11,18,24H,12-13H2,1-4H3,(H,26,27)
InChIKeyTVOLKDROVUILGC-UHFFFAOYSA-N
XLogP4.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic 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 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid?
The IUPAC name of 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid (CID 54336084) is 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid.
What is the SMILES notation for 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid?
The canonical SMILES for 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid is COC(=O)CC(O)CP(=O)(O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid?
The InChIKey is TVOLKDROVUILGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FO5P/c1-14-9-15(2)19(20(10-14)17-5-6-21(23)16(3)11-17)7-8-29(26,27)13-18(24)12-22(25)28-4/h5-11,18,24H,12-13H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid?
2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid has a molecular weight of 420.42 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl-(2-hydroxy-4-methoxy-4-oxobutyl)phosphinic acid is sourced from PubChem (CID 54336084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).