diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate

C23H24F3NO4 — CID 11133861

IUPACdiethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)CC(C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-3-30-19(28)15-18(23(24,25)26)21(22(29)31-4-2)27-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,21H,3-4,15H2,1-2H3
InChIKeyAMMWXEUBWXTUFC-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.59
Rot. Bonds9

About diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate

diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate (PubChem CID 11133861) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate
PubChem CID11133861
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Namediethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate
SMILESCCOC(=O)CC(C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC)C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-3-30-19(28)15-18(23(24,25)26)21(22(29)31-4-2)27-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,21H,3-4,15H2,1-2H3
InChIKeyAMMWXEUBWXTUFC-UHFFFAOYSA-N
XLogP4.59
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate?
The IUPAC name of diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate (CID 11133861) is diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate.
What is the SMILES notation for diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate?
The canonical SMILES for diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate is CCOC(=O)CC(C(N=C(c1ccccc1)c1ccccc1)C(=O)OCC)C(F)(F)F.
What is the InChIKey of diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate?
The InChIKey is AMMWXEUBWXTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-3-30-19(28)15-18(23(24,25)26)21(22(29)31-4-2)27-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18,21H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate?
diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate has a molecular weight of 435.44 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(benzhydrylideneamino)-3-(trifluoromethyl)pentanedioate is sourced from PubChem (CID 11133861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).