[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid

C30H26F4O7P2 — CID 21265715

IUPAC[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIInChI=1S/C30H26F4O7P2/c31-29(32,42(36,37)38)25-15-11-21(12-16-25)19-28(24-9-5-2-6-10-24,27(35)23-7-3-1-4-8-23)20-22-13-17-26(18-14-22)30(33,34)43(39,40)41/h1-18H,19-20H2,(H2,36,37,38)(H2,39,40,41)
InChIKeyIZDWSIZSMHRZPZ-UHFFFAOYSA-N
MW636.47 g/mol
LogP6.75
Rot. Bonds11

About [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 21265715) has the molecular formula C30H26F4O7P2 and a molecular weight of 636.47 g/mol. Its IUPAC name is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID21265715
Molecular FormulaC30H26F4O7P2
Molecular Weight636.47 g/mol
Exact Mass636.11
IUPAC Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
InChIInChI=1S/C30H26F4O7P2/c31-29(32,42(36,37)38)25-15-11-21(12-16-25)19-28(24-9-5-2-6-10-24,27(35)23-7-3-1-4-8-23)20-22-13-17-26(18-14-22)30(33,34)43(39,40)41/h1-18H,19-20H2,(H2,36,37,38)(H2,39,40,41)
InChIKeyIZDWSIZSMHRZPZ-UHFFFAOYSA-N
XLogP6.75
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.47
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid (CID 21265715) is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid is O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1.
What is the InChIKey of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IZDWSIZSMHRZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4O7P2/c31-29(32,42(36,37)38)25-15-11-21(12-16-25)19-28(24-9-5-2-6-10-24,27(35)23-7-3-1-4-8-23)20-22-13-17-26(18-14-22)30(33,34)43(39,40)41/h1-18H,19-20H2,(H2,36,37,38)(H2,39,40,41).
What are the key properties of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 636.47 g/mol, XLogP of 6.75, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-2,3-diphenylpropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 21265715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).