2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid

C24H22F2N3O3P — CID 59892063

IUPAC2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid
SMILESCP(C)(=O)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C24H22F2N3O3P/c1-33(2,32)24(25,26)19-14-12-17(13-15-19)16-23(22(30)31,18-8-4-3-5-9-18)29-21-11-7-6-10-20(21)27-28-29/h3-15H,16H2,1-2H3,(H,30,31)
InChIKeyFEOCHKZPWVUJTB-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.17
Rot. Bonds7

About 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid

2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid (PubChem CID 59892063) has the molecular formula C24H22F2N3O3P and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid
PubChem CID59892063
Molecular FormulaC24H22F2N3O3P
Molecular Weight469.43 g/mol
Exact Mass469.14
IUPAC Name2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid
SMILESCP(C)(=O)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C24H22F2N3O3P/c1-33(2,32)24(25,26)19-14-12-17(13-15-19)16-23(22(30)31,18-8-4-3-5-9-18)29-21-11-7-6-10-20(21)27-28-29/h3-15H,16H2,1-2H3,(H,30,31)
InChIKeyFEOCHKZPWVUJTB-UHFFFAOYSA-N
XLogP5.17
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid
CID 10167662
2-Benzotriazol-1-yl-3-[4-(difluoro-phosphono-methyl)-phenyl]-2-phenyl-propionic acid benzyl ester
CID 44265797
(4-{(2S,4E)-2-(1H-1,2,3-Benzotriazol-1-YL)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-enyl}phenyl)(difluoro)methylphosphonic acid
CID 5494387
[[4-[2-(Benzotriazol-1-yl)-2,3-bis(4-methoxycarbonylphenyl)propyl]phenyl]-difluoromethyl]phosphonic acid
CID 10146017
3-[4-[2-(Benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]benzoic acid
CID 10304845
Benzyl 2-(benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoate
CID 18398689
2-(Benzotriazol-1-yl)-3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]-2-phenylpropanoic acid
CID 18398695
[[4-[(Z)-2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 59071318
Benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
CID 59892051
2-[4-[2-(Benzotriazol-1-yl)-3-[4-[difluoro(phosphono)methyl]phenyl]-2-phenylpropyl]phenyl]-2,2-difluoroacetic acid
CID 59932131
[[4-[2-(Benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 73715524
(2S,3S)-3-(benzotriazol-1-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 117806265

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid (CID 59892063) is 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid is CP(C)(=O)C(F)(F)c1ccc(CC(C(=O)O)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid?
The InChIKey is FEOCHKZPWVUJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N3O3P/c1-33(2,32)24(25,26)19-14-12-17(13-15-19)16-23(22(30)31,18-8-4-3-5-9-18)29-21-11-7-6-10-20(21)27-28-29/h3-15H,16H2,1-2H3,(H,30,31).
What are the key properties of 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid?
2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid has a molecular weight of 469.43 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 59892063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).