[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

C32H27F5O9P2 — CID 10169077

IUPAC[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H27F5O9P2/c1-46-29(39)23-6-14-24(15-7-23)30(28(38)22-8-16-27(33)17-9-22,18-20-2-10-25(11-3-20)31(34,35)47(40,41)42)19-21-4-12-26(13-5-21)32(36,37)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45)
InChIKeyCSJGKWZDHXMZLA-UHFFFAOYSA-N
MW712.50 g/mol
LogP6.67
Rot. Bonds12

About [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10169077) has the molecular formula C32H27F5O9P2 and a molecular weight of 712.50 g/mol. Its IUPAC name is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10169077
Molecular FormulaC32H27F5O9P2
Molecular Weight712.50 g/mol
Exact Mass712.11
IUPAC Name[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H27F5O9P2/c1-46-29(39)23-6-14-24(15-7-23)30(28(38)22-8-16-27(33)17-9-22,18-20-2-10-25(11-3-20)31(34,35)47(40,41)42)19-21-4-12-26(13-5-21)32(36,37)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45)
InChIKeyCSJGKWZDHXMZLA-UHFFFAOYSA-N
XLogP6.67
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.50
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid (CID 10169077) is [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is CSJGKWZDHXMZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F5O9P2/c1-46-29(39)23-6-14-24(15-7-23)30(28(38)22-8-16-27(33)17-9-22,18-20-2-10-25(11-3-20)31(34,35)47(40,41)42)19-21-4-12-26(13-5-21)32(36,37)48(43,44)45/h2-17H,18-19H2,1H3,(H2,40,41,42)(H2,43,44,45).
What are the key properties of [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 712.50 g/mol, XLogP of 6.67, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10169077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).