ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate

C30H26FNO2 — CID 166517419

IUPACethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H26FNO2/c1-2-34-28(33)22-30(25-16-10-5-11-17-25,26-18-20-27(31)21-19-26)32-29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21H,2,22H2,1H3
InChIKeyBJVAJQDQYIMMLO-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.56
Rot. Bonds8

About ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate

ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate (PubChem CID 166517419) has the molecular formula C30H26FNO2 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
PubChem CID166517419
Molecular FormulaC30H26FNO2
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Nameethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate
SMILESCCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H26FNO2/c1-2-34-28(33)22-30(25-16-10-5-11-17-25,26-18-20-27(31)21-19-26)32-29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21H,2,22H2,1H3
InChIKeyBJVAJQDQYIMMLO-UHFFFAOYSA-N
XLogP6.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate?
The IUPAC name of ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate (CID 166517419) is ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate?
The canonical SMILES for ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate is CCOC(=O)CC(N=C(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate?
The InChIKey is BJVAJQDQYIMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO2/c1-2-34-28(33)22-30(25-16-10-5-11-17-25,26-18-20-27(31)21-19-26)32-29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-21H,2,22H2,1H3.
What are the key properties of ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate?
ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate has a molecular weight of 451.54 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzhydrylideneamino)-3-(4-fluorophenyl)-3-phenylpropanoate is sourced from PubChem (CID 166517419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).