tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate

C32H31NO2 — CID 134969338

IUPACtert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(20-12-13-24-21-22-25-14-10-11-19-28(25)23-24)33-30(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-19,21-23,29H,20H2,1-3H3/b13-12+/t29-/m0/s1
InChIKeyWEMFHAABQFPIDD-SYJLOCQFSA-N
MW461.61 g/mol
LogP7.49
Rot. Bonds7

About tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate

tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate (PubChem CID 134969338) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate
PubChem CID134969338
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Nametert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(20-12-13-24-21-22-25-14-10-11-19-28(25)23-24)33-30(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-19,21-23,29H,20H2,1-3H3/b13-12+/t29-/m0/s1
InChIKeyWEMFHAABQFPIDD-SYJLOCQFSA-N
XLogP7.49
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 ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
CID 11396274
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(2-fluorophenyl)pent-4-enoate
CID 134961165
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(3-fluorophenyl)pent-4-enoate
CID 134969519
ethyl (E)-2-(benzylideneamino)-5-naphthalen-1-yl-2-(trifluoromethyl)pent-4-enoate
CID 154721176
Tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11476053
tert-Butyl N-(naphthalen-2-yl-methylidene)alaninate
CID 24755707
Tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
CID 88934752
tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 10949916
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-ynoate
CID 11012675
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 11014197
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)pent-4-enoate
CID 11131129
tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11154798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate?
The IUPAC name of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate (CID 134969338) is tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/c1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate?
The InChIKey is WEMFHAABQFPIDD-SYJLOCQFSA-N. The full InChI is InChI=1S/C32H31NO2/c1-32(2,3)35-31(34)29(20-12-13-24-21-22-25-14-10-11-19-28(25)23-24)33-30(26-15-6-4-7-16-26)27-17-8-5-9-18-27/h4-19,21-23,29H,20H2,1-3H3/b13-12+/t29-/m0/s1.
What are the key properties of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate?
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate has a molecular weight of 461.61 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-naphthalen-2-ylpent-4-enoate is sourced from PubChem (CID 134969338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).