[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

C30H26F2N3O3P — CID 23646522

IUPAC[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+
InChIKeyDZAZPBQYQDQTEN-FMIVXFBMSA-N
MW545.53 g/mol
LogP6.75
Rot. Bonds9

About [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 23646522) has the molecular formula C30H26F2N3O3P and a molecular weight of 545.53 g/mol. Its IUPAC name is [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID23646522
Molecular FormulaC30H26F2N3O3P
Molecular Weight545.53 g/mol
Exact Mass545.17
IUPAC Name[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+
InChIKeyDZAZPBQYQDQTEN-FMIVXFBMSA-N
XLogP6.75
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

((2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl)Bis(4,1-Phenylene(Difluoromethylene)))Bis(Phosphonic Acid)
CID 448024
[4-(2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)phenyl](difluoro)methylphosphonic acid
CID 448021
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-2-phenyl-3-(4-phenylphenyl)propyl]phenyl}difluoromethyl)phosphonic acid
CID 9873352
[alpha,alpha-Difluoro-4-[3-(3'-phosphonobiphenyl-4-yl)-2-phenyl-2-(1H-benzotriazole-1-yl)propyl]benzyl]phosphonic acid
CID 10168739
4'-((2S)-2-(1H-1,2,3-Benzotriazol-1-YL)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-phenylpropyl)-1,1'-biphenyl-3-ylphosphonic acid
CID 448026
1-[(4-Phenylphenyl)methyl]benzotriazole
CID 7504549
1-[[4-[2-Fluoro-4-(trifluoromethyl)phenyl]phenyl]methyl]benzotriazole
CID 155525998
1-[[4-(2,4-Difluorophenyl)phenyl]methyl]benzotriazole
CID 155549028
[(4-{2-Benzotriazol-1-yl-3-[3-bromo-4-(difluoro-phosphono-methyl)-phenyl]-2-phenyl-propyl}-phenyl)-difluoro-methyl]-phosphonic acid
CID 10146934
({4-[2-Benzotriazol-1-yl-2-phenyl-3-(2''-sulfamoyl-biphenyl-4-yl)-propyl]-phenyl}-difluoro-methyl)-phosphonic acid
CID 10305270
({4-[2-Benzotriazol-1-yl-3-(4-bromo-phenyl)-2-phenyl-propyl]-phenyl}-difluoro-methyl)-phosphonic acid
CID 15485898
({4-[(2R)-2-(1H-1,2,3-benzotriazol-1-yl)-2-phenylethyl]phenyl}difluoromethyl)phosphonic acid
CID 23646466

Frequently Asked Questions

What is the IUPAC name of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid (CID 23646522) is [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CC(C/C=C/c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is DZAZPBQYQDQTEN-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H26F2N3O3P/c31-30(32,39(36,37)38)26-19-17-24(18-20-26)22-29(25-13-5-2-6-14-25,21-9-12-23-10-3-1-4-11-23)35-28-16-8-7-15-27(28)33-34-35/h1-20H,21-22H2,(H2,36,37,38)/b12-9+.
What are the key properties of [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 545.53 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-2-(benzotriazol-1-yl)-2,5-diphenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 23646522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).