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

C33H28F5O8P — CID 21265717

IUPAC[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
SMILESO=C(OCc1ccccc1)C(Cc1ccc(OC(F)(F)F)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F5O8P/c34-32(35,47(41,42)43)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)46-33(36,37)38/h1-18H,19-22H2,(H2,41,42,43)
InChIKeyNUALMAGYOQRPIH-UHFFFAOYSA-N
MW678.54 g/mol
LogP7.07
Rot. Bonds13

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

[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid (PubChem CID 21265717) has the molecular formula C33H28F5O8P and a molecular weight of 678.54 g/mol. Its IUPAC name is [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
PubChem CID21265717
Molecular FormulaC33H28F5O8P
Molecular Weight678.54 g/mol
Exact Mass678.14
IUPAC Name[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
SMILESO=C(OCc1ccccc1)C(Cc1ccc(OC(F)(F)F)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H28F5O8P/c34-32(35,47(41,42)43)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)46-33(36,37)38/h1-18H,19-22H2,(H2,41,42,43)
InChIKeyNUALMAGYOQRPIH-UHFFFAOYSA-N
XLogP7.07
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-[(2R)-1-amino-2-(hydroxymethyl)-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]carbamate
CID 70869026
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid (CID 21265717) is [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid is O=C(OCc1ccccc1)C(Cc1ccc(OC(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-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
The InChIKey is NUALMAGYOQRPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F5O8P/c34-32(35,47(41,42)43)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)46-33(36,37)38/h1-18H,19-22H2,(H2,41,42,43).
What are the key properties of [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid has a molecular weight of 678.54 g/mol, XLogP of 7.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 21265717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).