tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate

C34H33NO2 — CID 10939868

IUPACtert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33NO2/c1-34(2,3)37-33(36)32(35-31(28-20-12-6-13-21-28)29-22-14-7-15-23-29)30(27-18-10-5-11-19-27)25-24-26-16-8-4-9-17-26/h4-25,30,32H,1-3H3/b25-24+/t30-,32+/m1/s1
InChIKeyZZHHZZBYEDLQMF-LXKAUJIESA-N
MW487.64 g/mol
LogP7.73
Rot. Bonds8

About tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate

tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate (PubChem CID 10939868) has the molecular formula C34H33NO2 and a molecular weight of 487.64 g/mol. Its IUPAC name is tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate
PubChem CID10939868
Molecular FormulaC34H33NO2
Molecular Weight487.64 g/mol
Exact Mass487.25
IUPAC Nametert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33NO2/c1-34(2,3)37-33(36)32(35-31(28-20-12-6-13-21-28)29-22-14-7-15-23-29)30(27-18-10-5-11-19-27)25-24-26-16-8-4-9-17-26/h4-25,30,32H,1-3H3/b25-24+/t30-,32+/m1/s1
InChIKeyZZHHZZBYEDLQMF-LXKAUJIESA-N
XLogP7.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.73
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 (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate?
The IUPAC name of tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate (CID 10939868) is tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate?
The InChIKey is ZZHHZZBYEDLQMF-LXKAUJIESA-N. The full InChI is InChI=1S/C34H33NO2/c1-34(2,3)37-33(36)32(35-31(28-20-12-6-13-21-28)29-22-14-7-15-23-29)30(27-18-10-5-11-19-27)25-24-26-16-8-4-9-17-26/h4-25,30,32H,1-3H3/b25-24+/t30-,32+/m1/s1.
What are the key properties of tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate?
tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate has a molecular weight of 487.64 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate is sourced from PubChem (CID 10939868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).