[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid

C23H20F2N3O5P — CID 59893423

IUPAC[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H20F2N3O5P/c1-33-22(29)17-10-8-16(9-11-17)21(28-20-5-3-2-4-19(20)26-27-28)14-15-6-12-18(13-7-15)23(24,25)34(30,31)32/h2-13,21H,14H2,1H3,(H2,30,31,32)
InChIKeyWTTXNWJSNDOUQQ-UHFFFAOYSA-N
MW487.40 g/mol
LogP4.28
Rot. Bonds7

About [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 59893423) has the molecular formula C23H20F2N3O5P and a molecular weight of 487.40 g/mol. Its IUPAC name is [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID59893423
Molecular FormulaC23H20F2N3O5P
Molecular Weight487.40 g/mol
Exact Mass487.11
IUPAC Name[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCOC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C23H20F2N3O5P/c1-33-22(29)17-10-8-16(9-11-17)21(28-20-5-3-2-4-19(20)26-27-28)14-15-6-12-18(13-7-15)23(24,25)34(30,31)32/h2-13,21H,14H2,1H3,(H2,30,31,32)
InChIKeyWTTXNWJSNDOUQQ-UHFFFAOYSA-N
XLogP4.28
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
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 [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid (CID 59893423) is [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid is COC(=O)c1ccc(C(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is WTTXNWJSNDOUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N3O5P/c1-33-22(29)17-10-8-16(9-11-17)21(28-20-5-3-2-4-19(20)26-27-28)14-15-6-12-18(13-7-15)23(24,25)34(30,31)32/h2-13,21H,14H2,1H3,(H2,30,31,32).
What are the key properties of [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 487.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzotriazol-1-yl)-2-(4-methoxycarbonylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 59893423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).