2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid

C31H25F4N2O6P — CID 59932177

IUPAC2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2cnc3ccccc32)cc1
InChIInChI=1S/C31H25F4N2O6P/c32-30(33,28(38)39)43-25-16-12-22(13-17-25)19-29(23-6-2-1-3-7-23,37-20-36-26-8-4-5-9-27(26)37)18-21-10-14-24(15-11-21)31(34,35)44(40,41)42/h1-17,20H,18-19H2,(H,38,39)(H2,40,41,42)
InChIKeyDGTAABOCZDISPR-UHFFFAOYSA-N
MW628.52 g/mol
LogP6.55
Rot. Bonds11

About 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid

2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid (PubChem CID 59932177) has the molecular formula C31H25F4N2O6P and a molecular weight of 628.52 g/mol. Its IUPAC name is 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
PubChem CID59932177
Molecular FormulaC31H25F4N2O6P
Molecular Weight628.52 g/mol
Exact Mass628.14
IUPAC Name2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)Oc1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2cnc3ccccc32)cc1
InChIInChI=1S/C31H25F4N2O6P/c32-30(33,28(38)39)43-25-16-12-22(13-17-25)19-29(23-6-2-1-3-7-23,37-20-36-26-8-4-5-9-27(26)37)18-21-10-14-24(15-11-21)31(34,35)44(40,41)42/h1-17,20H,18-19H2,(H,38,39)(H2,40,41,42)
InChIKeyDGTAABOCZDISPR-UHFFFAOYSA-N
XLogP6.55
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
CID 59932131
[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 21265717
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
2-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 82235137
2,2-difluoro-2-[4-(2-methoxyethyl)phenoxy]acetic acid
CID 43651958
2,2-difluoro-2-(4-phenoxyphenoxy)acetic acid
CID 43651840
(1R)-1-(benzimidazol-1-yl)-2,2-difluoro-1-phenylpropan-1-ol
CID 125154602
[6-[4-[(2S)-2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-[(1S)-1-methoxy-3-methylbutyl]quinolin-8-yl]phosphonic acid
CID 21145371
2,2-difluoro-2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetic acid
CID 164747113
4-[difluoro(phosphono)methyl]benzoic acid
CID 46878697
[difluoro-[4-(2-phenylethylcarbamoyl)phenyl]methyl]phosphonic acid
CID 46878793

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid (CID 59932177) is 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid is O=C(O)C(F)(F)Oc1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2cnc3ccccc32)cc1.
What is the InChIKey of 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?
The InChIKey is DGTAABOCZDISPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4N2O6P/c32-30(33,28(38)39)43-25-16-12-22(13-17-25)19-29(23-6-2-1-3-7-23,37-20-36-26-8-4-5-9-27(26)37)18-21-10-14-24(15-11-21)31(34,35)44(40,41)42/h1-17,20H,18-19H2,(H,38,39)(H2,40,41,42).
What are the key properties of 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid?
2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid has a molecular weight of 628.52 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid is sourced from PubChem (CID 59932177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).