[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid

C33H26F2N3O4P — CID 18398659

IUPAC[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C33H26F2N3O4P/c34-33(35,43(40,41)42)28-20-18-27(19-21-28)32(26-14-5-2-6-15-26,38-30-17-8-7-16-29(30)36-37-38)31(39)25-13-9-12-24(22-25)23-10-3-1-4-11-23/h1-22,31,39H,(H2,40,41,42)
InChIKeyMOSUPHNZSBMHBW-UHFFFAOYSA-N
MW597.56 g/mol
LogP6.85
Rot. Bonds8

About [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18398659) has the molecular formula C33H26F2N3O4P and a molecular weight of 597.56 g/mol. Its IUPAC name is [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18398659
Molecular FormulaC33H26F2N3O4P
Molecular Weight597.56 g/mol
Exact Mass597.16
IUPAC Name[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(C(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1
InChIInChI=1S/C33H26F2N3O4P/c34-33(35,43(40,41)42)28-20-18-27(19-21-28)32(26-14-5-2-6-15-26,38-30-17-8-7-16-29(30)36-37-38)31(39)25-13-9-12-24(22-25)23-10-3-1-4-11-23/h1-22,31,39H,(H2,40,41,42)
InChIKeyMOSUPHNZSBMHBW-UHFFFAOYSA-N
XLogP6.85
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18398659) is [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(C(c2ccccc2)(C(O)c2cccc(-c3ccccc3)c2)n2nnc3ccccc32)cc1.
What is the InChIKey of [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is MOSUPHNZSBMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N3O4P/c34-33(35,43(40,41)42)28-20-18-27(19-21-28)32(26-14-5-2-6-15-26,38-30-17-8-7-16-29(30)36-37-38)31(39)25-13-9-12-24(22-25)23-10-3-1-4-11-23/h1-22,31,39H,(H2,40,41,42).
What are the key properties of [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 597.56 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[1-(benzotriazol-1-yl)-2-hydroxy-1-phenyl-2-(3-phenylphenyl)ethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18398659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).