2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid

C27H26F4O10P2 — CID 139922684

IUPAC2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C27H26F4O10P2/c28-26(29,42(35,36)37)21-10-6-19(7-11-21)16-25(23(32)33,24(34)41-15-14-18-4-2-1-3-5-18)17-20-8-12-22(13-9-20)27(30,31)43(38,39)40/h1-13H,14-17H2,(H,32,33)(H2,35,36,37)(H2,38,39,40)
InChIKeyXTWZFNJBSFTIKZ-UHFFFAOYSA-N
MW648.44 g/mol
LogP4.78
Rot. Bonds13

About 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid

2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid (PubChem CID 139922684) has the molecular formula C27H26F4O10P2 and a molecular weight of 648.44 g/mol. Its IUPAC name is 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid.

Molecular Properties

Compound Name2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
PubChem CID139922684
Molecular FormulaC27H26F4O10P2
Molecular Weight648.44 g/mol
Exact Mass648.09
IUPAC Name2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCCc1ccccc1
InChIInChI=1S/C27H26F4O10P2/c28-26(29,42(35,36)37)21-10-6-19(7-11-21)16-25(23(32)33,24(34)41-15-14-18-4-2-1-3-5-18)17-20-8-12-22(13-9-20)27(30,31)43(38,39)40/h1-13H,14-17H2,(H,32,33)(H2,35,36,37)(H2,38,39,40)
InChIKeyXTWZFNJBSFTIKZ-UHFFFAOYSA-N
XLogP4.78
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.44
LogP ≤ 54.78
H-Bond Donors ≤ 55
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-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793
tetrasodium;[[4-[[4-[difluoro(phosphono)methyl]phenyl]methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid;hydride
CID 173263067
3-[[4-[difluoro(phosphono)methyl]phenyl]methoxy]-3-oxopropanoic acid
CID 150506499
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
[[4-[[[4-[difluoro(phosphono)methyl]phenyl]methyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527410
2-benzyl-2-[2-(2-methoxyethoxy)-2-oxoethyl]-3-methylidenebutanedioic acid
CID 22289332
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-(2-methylpropyl) 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703244

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid?
The IUPAC name of 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid (CID 139922684) is 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid.
What is the SMILES notation for 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid?
The canonical SMILES for 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)OCCc1ccccc1.
What is the InChIKey of 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid?
The InChIKey is XTWZFNJBSFTIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4O10P2/c28-26(29,42(35,36)37)21-10-6-19(7-11-21)16-25(23(32)33,24(34)41-15-14-18-4-2-1-3-5-18)17-20-8-12-22(13-9-20)27(30,31)43(38,39)40/h1-13H,14-17H2,(H,32,33)(H2,35,36,37)(H2,38,39,40).
What are the key properties of 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid?
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid has a molecular weight of 648.44 g/mol, XLogP of 4.78, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid is sourced from PubChem (CID 139922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).