tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate

C26H26FNO2 — CID 72791760

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3
InChIKeyHHNLXSLYQJRJOD-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate (PubChem CID 72791760) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
PubChem CID72791760
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3
InChIKeyHHNLXSLYQJRJOD-UHFFFAOYSA-N
XLogP5.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.62
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 tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate (CID 72791760) is tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is HHNLXSLYQJRJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-26(2,3)30-25(29)23(18-19-14-16-22(27)17-15-19)28-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17,23H,18H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 403.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 72791760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).