ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate

C25H21F3N2O4 — CID 59627180

IUPACethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O4/c1-2-34-24(31)21(16-19-14-9-15-20(25(26,27)28)23(19)30(32)33)29-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,21H,2,16H2,1H3
InChIKeyDPPMZPXFXHSIPD-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.63
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate

ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate (PubChem CID 59627180) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate
PubChem CID59627180
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1cccc(C(F)(F)F)c1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21F3N2O4/c1-2-34-24(31)21(16-19-14-9-15-20(25(26,27)28)23(19)30(32)33)29-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,21H,2,16H2,1H3
InChIKeyDPPMZPXFXHSIPD-UHFFFAOYSA-N
XLogP5.63
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate (CID 59627180) is ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(Cc1cccc(C(F)(F)F)c1[N+](=O)[O-])N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DPPMZPXFXHSIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-2-34-24(31)21(16-19-14-9-15-20(25(26,27)28)23(19)30(32)33)29-22(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,21H,2,16H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate?
ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 470.45 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 59627180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).