benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate

C31H28F2N3O3P — CID 59892051

IUPACbenzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
SMILESCP(C)(=O)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C31H28F2N3O3P/c1-40(2,38)31(32,33)26-19-17-23(18-20-26)21-30(25-13-7-4-8-14-25,29(37)39-22-24-11-5-3-6-12-24)36-28-16-10-9-15-27(28)34-35-36/h3-20H,21-22H2,1-2H3
InChIKeyBAUYGCKAEGYYCE-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.83
Rot. Bonds9

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

benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate (PubChem CID 59892051) has the molecular formula C31H28F2N3O3P and a molecular weight of 559.55 g/mol. Its IUPAC name is benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
PubChem CID59892051
Molecular FormulaC31H28F2N3O3P
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC Namebenzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate
SMILESCP(C)(=O)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C31H28F2N3O3P/c1-40(2,38)31(32,33)26-19-17-23(18-20-26)21-30(25-13-7-4-8-14-25,29(37)39-22-24-11-5-3-6-12-24)36-28-16-10-9-15-27(28)34-35-36/h3-20H,21-22H2,1-2H3
InChIKeyBAUYGCKAEGYYCE-UHFFFAOYSA-N
XLogP6.83
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate?
The IUPAC name of benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate (CID 59892051) is benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate.
What is the SMILES notation for benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate?
The canonical SMILES for benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate is CP(C)(=O)C(F)(F)c1ccc(CC(C(=O)OCc2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate?
The InChIKey is BAUYGCKAEGYYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N3O3P/c1-40(2,38)31(32,33)26-19-17-23(18-20-26)21-30(25-13-7-4-8-14-25,29(37)39-22-24-11-5-3-6-12-24)36-28-16-10-9-15-27(28)34-35-36/h3-20H,21-22H2,1-2H3.
What are the key properties of benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate?
benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate has a molecular weight of 559.55 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(benzotriazol-1-yl)-3-[4-[dimethylphosphoryl(difluoro)methyl]phenyl]-2-phenylpropanoate is sourced from PubChem (CID 59892051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).