[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

C24H23F4NO8P2 — CID 87789585

IUPAC[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccc(CP(=O)(OF)OF)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C24H23F4NO8P2/c25-24(26,39(32,33)34)22-12-10-19(11-13-22)15-29(23(30)35-16-20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)17-38(31,36-27)37-28/h1-13H,14-17H2,(H2,32,33,34)
InChIKeyFCXRCZSUSGNDHZ-UHFFFAOYSA-N
MW591.39 g/mol
LogP6.75
Rot. Bonds12

About [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 87789585) has the molecular formula C24H23F4NO8P2 and a molecular weight of 591.39 g/mol. Its IUPAC name is [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID87789585
Molecular FormulaC24H23F4NO8P2
Molecular Weight591.39 g/mol
Exact Mass591.08
IUPAC Name[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccc(CP(=O)(OF)OF)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIInChI=1S/C24H23F4NO8P2/c25-24(26,39(32,33)34)22-12-10-19(11-13-22)15-29(23(30)35-16-20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)17-38(31,36-27)37-28/h1-13H,14-17H2,(H2,32,33,34)
InChIKeyFCXRCZSUSGNDHZ-UHFFFAOYSA-N
XLogP6.75
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.39
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
benzyl N-benzyl-N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 132938956
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
CID 67186842
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
[difluoro-[4-[(2S)-3-(3-hydroxypropylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]methyl]phosphonic acid
CID 11533189
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
benzyl (2S)-2-(dibenzylcarbamoyloxy)-3-phenylpropanoate
CID 54215648
benzyl N-benzyl-N-(3-chlorosulfonyl-1,1,1-trifluoropropan-2-yl)carbamate
CID 165482941
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744

Frequently Asked Questions

What is the IUPAC name of [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 87789585) is [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is O=C(OCc1ccccc1)N(Cc1ccc(CP(=O)(OF)OF)cc1)Cc1ccc(C(F)(F)P(=O)(O)O)cc1.
What is the InChIKey of [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is FCXRCZSUSGNDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4NO8P2/c25-24(26,39(32,33)34)22-12-10-19(11-13-22)15-29(23(30)35-16-20-4-2-1-3-5-20)14-18-6-8-21(9-7-18)17-38(31,36-27)37-28/h1-13H,14-17H2,(H2,32,33,34).
What are the key properties of [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 591.39 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87789585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).