ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate

C30H26FNO2 — CID 15342619

IUPACethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26FNO2/c1-2-34-30(33)28(21-22-13-15-23(16-14-22)24-17-19-27(31)20-18-24)32-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,28H,2,21H2,1H3
InChIKeyHARRTSPICUJGIM-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.50
Rot. Bonds8

About ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate

ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate (PubChem CID 15342619) has the molecular formula C30H26FNO2 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate
PubChem CID15342619
Molecular FormulaC30H26FNO2
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Nameethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H26FNO2/c1-2-34-30(33)28(21-22-13-15-23(16-14-22)24-17-19-27(31)20-18-24)32-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,28H,2,21H2,1H3
InChIKeyHARRTSPICUJGIM-UHFFFAOYSA-N
XLogP6.50
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 ≤ 56.50
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)-3-[4-(4-fluorophenyl)phenyl]propanoate?
The IUPAC name of ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate (CID 15342619) is ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate is CCOC(=O)C(Cc1ccc(-c2ccc(F)cc2)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate?
The InChIKey is HARRTSPICUJGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO2/c1-2-34-30(33)28(21-22-13-15-23(16-14-22)24-17-19-27(31)20-18-24)32-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-20,28H,2,21H2,1H3.
What are the key properties of ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate?
ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate has a molecular weight of 451.54 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylideneamino)-3-[4-(4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 15342619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).