[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid

C33H28F5O7P — CID 59932197

IUPAC[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
SMILESO=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F5O7P/c34-32(35,36)27-15-11-23(12-16-27)19-31(29(39)44-21-25-7-3-1-4-8-25,30(40)45-22-26-9-5-2-6-10-26)20-24-13-17-28(18-14-24)33(37,38)46(41,42)43/h1-18H,19-22H2,(H2,41,42,43)
InChIKeyPDEKLUGKAPRXAD-UHFFFAOYSA-N
MW662.54 g/mol
LogP7.19
Rot. Bonds12

About [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid (PubChem CID 59932197) has the molecular formula C33H28F5O7P and a molecular weight of 662.54 g/mol. Its IUPAC name is [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
PubChem CID59932197
Molecular FormulaC33H28F5O7P
Molecular Weight662.54 g/mol
Exact Mass662.15
IUPAC Name[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
SMILESO=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F5O7P/c34-32(35,36)27-15-11-23(12-16-27)19-31(29(39)44-21-25-7-3-1-4-8-25,30(40)45-22-26-9-5-2-6-10-26)20-24-13-17-28(18-14-24)33(37,38)46(41,42)43/h1-18H,19-22H2,(H2,41,42,43)
InChIKeyPDEKLUGKAPRXAD-UHFFFAOYSA-N
XLogP7.19
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.54
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
benzyl 2,2-difluoro-2-(4-methylphenyl)acetate
CID 170055273
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
2-hydroxy-2-(phenylmethoxymethyl)-3-[4-(trifluoromethyl)phenyl]propanal
CID 170120976
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid (CID 59932197) is [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid is O=C(OCc1ccccc1)C(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The InChIKey is PDEKLUGKAPRXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5O7P/c34-32(35,36)27-15-11-23(12-16-27)19-31(29(39)44-21-25-7-3-1-4-8-25,30(40)45-22-26-9-5-2-6-10-26)20-24-13-17-28(18-14-24)33(37,38)46(41,42)43/h1-18H,19-22H2,(H2,41,42,43).
What are the key properties of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid has a molecular weight of 662.54 g/mol, XLogP of 7.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 59932197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).