(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium

C21H15F2NO2 — CID 177438129

IUPAC(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium
SMILESO=C(Oc1ccccc1/C=[N+](/c1ccccc1)[C-](F)F)c1ccccc1
InChIInChI=1S/C21H15F2NO2/c22-21(23)24(18-12-5-2-6-13-18)15-17-11-7-8-14-19(17)26-20(25)16-9-3-1-4-10-16/h1-15H
InChIKeyAPQJVXHHRLXBHZ-UHFFFAOYSA-N
MW351.35 g/mol
LogP5.05
Rot. Bonds5

About (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium

(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium (PubChem CID 177438129) has the molecular formula C21H15F2NO2 and a molecular weight of 351.35 g/mol. Its IUPAC name is (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium.

Molecular Properties

Compound Name(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium
PubChem CID177438129
Molecular FormulaC21H15F2NO2
Molecular Weight351.35 g/mol
Exact Mass351.11
IUPAC Name(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium
SMILESO=C(Oc1ccccc1/C=[N+](/c1ccccc1)[C-](F)F)c1ccccc1
InChIInChI=1S/C21H15F2NO2/c22-21(23)24(18-12-5-2-6-13-18)15-17-11-7-8-14-19(17)26-20(25)16-9-3-1-4-10-16/h1-15H
InChIKeyAPQJVXHHRLXBHZ-UHFFFAOYSA-N
XLogP5.05
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(E)-3-oxoprop-1-enyl]phenyl] benzoate
CID 10467367
(2-methanehydrazonoylphenyl) benzoate
CID 141428468
(2-nitrooxyphenyl) benzoate
CID 151932386
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
[2-(2-hydroxyphenyl)phenyl] benzoate
CID 14400054
(4-amino-2,3-difluorophenyl) benzoate
CID 165356744
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-(2,2-dimethylpropanoyloxy)phenyl] benzoate
CID 2320209
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(2-benzoyloxyphenyl)sulfanylformic acid
CID 88500039

Frequently Asked Questions

What is the IUPAC name of (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium?
The IUPAC name of (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium (CID 177438129) is (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium.
What is the SMILES notation for (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium?
The canonical SMILES for (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium is O=C(Oc1ccccc1/C=[N+](/c1ccccc1)[C-](F)F)c1ccccc1.
What is the InChIKey of (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium?
The InChIKey is APQJVXHHRLXBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO2/c22-21(23)24(18-12-5-2-6-13-18)15-17-11-7-8-14-19(17)26-20(25)16-9-3-1-4-10-16/h1-15H.
What are the key properties of (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium?
(Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium has a molecular weight of 351.35 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2-benzoyloxyphenyl)methylidene-(difluoromethyl)-phenylazanium is sourced from PubChem (CID 177438129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).