ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate

C23H19ClFNO2 — CID 88999025

IUPACethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClFNO2/c1-2-28-23(27)22(19-14-13-18(24)15-20(19)25)26-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyZTCMUTIJSGUXKL-UHFFFAOYSA-N
MW395.86 g/mol
LogP5.62
Rot. Bonds6

About ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate

ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate (PubChem CID 88999025) has the molecular formula C23H19ClFNO2 and a molecular weight of 395.86 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate
PubChem CID88999025
Molecular FormulaC23H19ClFNO2
Molecular Weight395.86 g/mol
Exact Mass395.11
IUPAC Nameethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate
SMILESCCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClFNO2/c1-2-28-23(27)22(19-14-13-18(24)15-20(19)25)26-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3
InChIKeyZTCMUTIJSGUXKL-UHFFFAOYSA-N
XLogP5.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate (CID 88999025) is ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate is CCOC(=O)C(N=C(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate?
The InChIKey is ZTCMUTIJSGUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO2/c1-2-28-23(27)22(19-14-13-18(24)15-20(19)25)26-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,22H,2H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate?
ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate has a molecular weight of 395.86 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-2-(4-chloro-2-fluorophenyl)acetate is sourced from PubChem (CID 88999025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).