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

C30H24F4N3O5P — CID 59932131

IUPAC2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H24F4N3O5P/c31-29(32,27(38)39)23-14-10-20(11-15-23)18-28(22-6-2-1-3-7-22,37-26-9-5-4-8-25(26)35-36-37)19-21-12-16-24(17-13-21)30(33,34)43(40,41)42/h1-17H,18-19H2,(H,38,39)(H2,40,41,42)
InChIKeyDRFHBVWGOQGGQO-UHFFFAOYSA-N
MW613.50 g/mol
LogP6.06
Rot. Bonds10

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

2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 59932131) has the molecular formula C30H24F4N3O5P and a molecular weight of 613.50 g/mol. Its IUPAC name is 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
PubChem CID59932131
Molecular FormulaC30H24F4N3O5P
Molecular Weight613.50 g/mol
Exact Mass613.14
IUPAC Name2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H24F4N3O5P/c31-29(32,27(38)39)23-14-10-20(11-15-23)18-28(22-6-2-1-3-7-22,37-26-9-5-4-8-25(26)35-36-37)19-21-12-16-24(17-13-21)30(33,34)43(40,41)42/h1-17H,18-19H2,(H,38,39)(H2,40,41,42)
InChIKeyDRFHBVWGOQGGQO-UHFFFAOYSA-N
XLogP6.06
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.50
LogP ≤ 56.06
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

[[4-[(1R)-1-(benzotriazol-1-yl)-2-[4-[difluoro(phosphono)methyl]phenyl]-1-phenylethyl]phenyl]-difluoromethyl]phosphonic acid
CID 171351567
[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-[4-[2-(benzimidazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenoxy]-2,2-difluoroacetic acid
CID 59932177
[6-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2-(1-methoxy-3-methyl-1-phenylbutyl)quinolin-8-yl]phosphonic acid
CID 10213150
[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
CID 18398659
[[4-[2-(benzotriazol-1-yl)-3-[4-(3-diethoxyphosphorylphenyl)phenyl]-2-phenylpropyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-(2-sulfamoylphenyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid;[[4-[2-(benzotriazol-1-yl)-2-phenyl-3-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
CID 158114627
2-(benzotriazol-1-yl)-2-ethylbutanoic acid
CID 82152137
2,2-difluoro-2-phenylacetic acid;silver
CID 87172236
(3-benzylphenyl)methyl 2-(benzotriazol-1-yl)-3-[4-[bis(2-methylpropoxy)phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
CID 142071479
2-(benzotriazol-1-yl)-2-methylpentanoic acid
CID 114993659
2,2-bis[[4-[difluoro(phosphono)methyl]phenyl]methyl]-3-oxo-3-(2-phenylethoxy)propanoic acid
CID 139922684
2-(benzotriazol-1-yl)-2,2-difluoroethanol
CID 118312748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid (CID 59932131) is 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is DRFHBVWGOQGGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N3O5P/c31-29(32,27(38)39)23-14-10-20(11-15-23)18-28(22-6-2-1-3-7-22,37-26-9-5-4-8-25(26)35-36-37)19-21-12-16-24(17-13-21)30(33,34)43(40,41)42/h1-17H,18-19H2,(H,38,39)(H2,40,41,42).
What are the key properties of 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid?
2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 613.50 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 59932131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).