3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid

C11H11F2O7P — CID 150506499

IUPAC3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C11H11F2O7P/c12-11(13,21(17,18)19)8-3-1-7(2-4-8)6-20-10(16)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,17,18,19)
InChIKeyHYXWMZDKZUWARU-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.43
Rot. Bonds6

About 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid

3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid (PubChem CID 150506499) has the molecular formula C11H11F2O7P and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
PubChem CID150506499
Molecular FormulaC11H11F2O7P
Molecular Weight324.17 g/mol
Exact Mass324.02
IUPAC Name3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)OCc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C11H11F2O7P/c12-11(13,21(17,18)19)8-3-1-7(2-4-8)6-20-10(16)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,17,18,19)
InChIKeyHYXWMZDKZUWARU-UHFFFAOYSA-N
XLogP1.43
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
bis[(4-phenylmethoxyphenyl)methyl] propanedioate
CID 57028067
benzyl 2-benzamidoacetate;ethane
CID 142836612

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid (CID 150506499) is 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OCc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid?
The InChIKey is HYXWMZDKZUWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2O7P/c12-11(13,21(17,18)19)8-3-1-7(2-4-8)6-20-10(16)5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,17,18,19).
What are the key properties of 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid?
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid has a molecular weight of 324.17 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 150506499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).