ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate

C24H20F3NO2 — CID 58584141

IUPACethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO2/c1-2-30-24(29)21(15-16-13-19(25)22(27)20(26)14-16)28-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,2,15H2,1H3
InChIKeyJUDZYZCAZBFEIA-UHFFFAOYSA-N
MW411.42 g/mol
LogP5.12
Rot. Bonds7

About ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate

ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate (PubChem CID 58584141) has the molecular formula C24H20F3NO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate
PubChem CID58584141
Molecular FormulaC24H20F3NO2
Molecular Weight411.42 g/mol
Exact Mass411.14
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate
SMILESCCOC(=O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20F3NO2/c1-2-30-24(29)21(15-16-13-19(25)22(27)20(26)14-16)28-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,2,15H2,1H3
InChIKeyJUDZYZCAZBFEIA-UHFFFAOYSA-N
XLogP5.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate (CID 58584141) is ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate is CCOC(=O)C(Cc1cc(F)c(F)c(F)c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate?
The InChIKey is JUDZYZCAZBFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO2/c1-2-30-24(29)21(15-16-13-19(25)22(27)20(26)14-16)28-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-14,21H,2,15H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate?
ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate has a molecular weight of 411.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-(3,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 58584141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).