butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid

C14H20FO4P — CID 87760654

IUPACbutan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CC(=O)Cc1ccc(F)c(C)c1
InChIInChI=1S/C14H20FO4P/c1-4-11(3)19-20(17,18)9-13(16)8-12-5-6-14(15)10(2)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyPDXIBFRUMSTESR-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.25
Rot. Bonds7

About butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid

butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid (PubChem CID 87760654) has the molecular formula C14H20FO4P and a molecular weight of 302.28 g/mol. Its IUPAC name is butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid
PubChem CID87760654
Molecular FormulaC14H20FO4P
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Namebutan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)CC(=O)Cc1ccc(F)c(C)c1
InChIInChI=1S/C14H20FO4P/c1-4-11(3)19-20(17,18)9-13(16)8-12-5-6-14(15)10(2)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyPDXIBFRUMSTESR-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]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

Related Compounds

Diethyl 2-oxo-2-phenylethylphosphonate
CID 372803
Dimethyl(2-oxo-4-phenylbutyl)phosphonate
CID 2733973
4,4-Bis(diethoxyphosphoryl)-1-(3-fluorophenyl)butan-1-one
CID 9910993
2-[2,2-Bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one
CID 10412603
2-Diethoxyphosphoryl-2-fluoro-1-phenylethanone
CID 10540239
Phosphonic acid, (3-oxo-1-phenylbutyl)-, diethyl ester
CID 10541017
Diethyl phenylacetylphosphonate
CID 10868888
Phosphonic acid, [2-(4-methylphenyl)-2-oxoethyl]-, diethyl ester
CID 11777901
4-Dimethoxyphosphoryl-4-phenylbutan-2-one
CID 12642943
2-Diethoxyphosphoryl-2-fluoro-1-(4-methylphenyl)ethanone
CID 10779691
2-Diethoxyphosphoryl-2-fluoro-1-phenylpropan-1-one
CID 11277666
2-Diethoxyphosphorylselanyl-1-(4-fluorophenyl)propan-1-one
CID 15019259

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid (CID 87760654) is butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid is CCC(C)OP(=O)(O)CC(=O)Cc1ccc(F)c(C)c1.
What is the InChIKey of butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid?
The InChIKey is PDXIBFRUMSTESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FO4P/c1-4-11(3)19-20(17,18)9-13(16)8-12-5-6-14(15)10(2)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid?
butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid has a molecular weight of 302.28 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[3-(4-fluoro-3-methylphenyl)-2-oxopropyl]phosphinic acid is sourced from PubChem (CID 87760654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).