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

C32H31NO2 — CID 88934752

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(-c2ccccc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(23-24-19-21-26(22-20-24)25-13-7-4-8-14-25)33-30(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,23H2,1-3H3
InChIKeyIXLHWMHURFUROY-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.14
Rot. Bonds7

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

tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate (PubChem CID 88934752) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
PubChem CID88934752
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(-c2ccccc2)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(23-24-19-21-26(22-20-24)25-13-7-4-8-14-25)33-30(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,23H2,1-3H3
InChIKeyIXLHWMHURFUROY-UHFFFAOYSA-N
XLogP7.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.14
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-phenylphenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate (CID 88934752) is tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(-c2ccccc2)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate?
The InChIKey is IXLHWMHURFUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(23-24-19-21-26(22-20-24)25-13-7-4-8-14-25)33-30(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-22,29H,23H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate has a molecular weight of 461.61 g/mol, XLogP of 7.14, 7 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-phenylphenyl)propanoate is sourced from PubChem (CID 88934752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).