tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate

C28H28FNO2 — CID 11396274

IUPACtert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28FNO2/c1-28(2,3)32-27(31)25(16-10-11-21-17-19-24(29)20-18-21)30-26(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-15,17-20,25H,16H2,1-3H3/b11-10+/t25-/m0/s1
InChIKeySLMVUEYCQCVRDX-VSFTXHECSA-N
MW429.54 g/mol
LogP6.48
Rot. Bonds7

About tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate

tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate (PubChem CID 11396274) has the molecular formula C28H28FNO2 and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
PubChem CID11396274
Molecular FormulaC28H28FNO2
Molecular Weight429.54 g/mol
Exact Mass429.21
IUPAC Nametert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate
SMILESCC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28FNO2/c1-28(2,3)32-27(31)25(16-10-11-21-17-19-24(29)20-18-21)30-26(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-15,17-20,25H,16H2,1-3H3/b11-10+/t25-/m0/s1
InChIKeySLMVUEYCQCVRDX-VSFTXHECSA-N
XLogP6.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.48
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

Ethyl 2-(diphenylmethyleneamino)acetate
CID 319508
Methyl N-(diphenylmethylidene)glycinate
CID 563248
Tert-butyl 2-((diphenylmethylene)amino)-5,5,5-trifluoropentanoate
CID 86695928
N-(Diphenylmethylene)glycine tert-butyl ester
CID 688171
N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
ethyl Nalpha diphenylmethylene-L-alaninate
CID 10085120
Ethyl 2-[(diphenylmethylene)amino]-4-pentenoate
CID 10470478
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
n-(Diphenylmethylene)-4-fluoro-dl-leucine, ethyl ester
CID 118703503
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
2-Benzhydrylideneamino-4-fluorobutanoic acid t-butyl ester
CID 129710950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate?
The IUPAC name of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate (CID 11396274) is tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate is CC(C)(C)OC(=O)[C@H](C/C=C/c1ccc(F)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate?
The InChIKey is SLMVUEYCQCVRDX-VSFTXHECSA-N. The full InChI is InChI=1S/C28H28FNO2/c1-28(2,3)32-27(31)25(16-10-11-21-17-19-24(29)20-18-21)30-26(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-15,17-20,25H,16H2,1-3H3/b11-10+/t25-/m0/s1.
What are the key properties of tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate?
tert-butyl (E,2S)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)pent-4-enoate has a molecular weight of 429.54 g/mol, XLogP of 6.48, 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-(4-fluorophenyl)pent-4-enoate is sourced from PubChem (CID 11396274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).