tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate

C26H25FN2O4 — CID 134907372

IUPACtert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(16-18-14-15-21(27)23(17-18)29(31)32)28-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,22H,16H2,1-3H3
InChIKeyTZWIVTZQJXBPKL-UHFFFAOYSA-N
MW448.49 g/mol
LogP5.52
Rot. Bonds7

About tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate

tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate (PubChem CID 134907372) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate
PubChem CID134907372
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Nametert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(16-18-14-15-21(27)23(17-18)29(31)32)28-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,22H,16H2,1-3H3
InChIKeyTZWIVTZQJXBPKL-UHFFFAOYSA-N
XLogP5.52
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 135027687
Ethyl 2,2-difluoro-3-[(4-nitrophenyl)methylimino]-3-phenylpropanoate
CID 177849748
Methyl 5-(2-fluorophenyl)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carboxylate
CID 53907266
Ethyl 2-(diphenylmethyleneamino)-3-[2-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 59627180
tert-butyl N-(diphenylmethylene)-3-fluoro-6-nitro-L-phenylalaninate
CID 59627187
Tert-butyl 2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrophenyl)propanoate
CID 72342984
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5-fluoro-2-nitrosophenyl)propanoate
CID 88048583
Butyl 3-(3-fluorophenyl)-3-(4-nitrophenyl)iminopropanoate
CID 91198930
tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate
CID 118469800
Tert-butyl 2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate
CID 118469801
Tert-butyl 2-(benzhydrylideneamino)-2-fluoro-3-(2-nitrophenyl)propanoate
CID 174736306
Ethyl 2-(benzhydrylideneamino)-2-[3-nitro-4-(trifluoromethyl)phenyl]acetate
CID 178688544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate?
The IUPAC name of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate (CID 134907372) is tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate?
The canonical SMILES for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate?
The InChIKey is TZWIVTZQJXBPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-26(2,3)33-25(30)22(16-18-14-15-21(27)23(17-18)29(31)32)28-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-15,17,22H,16H2,1-3H3.
What are the key properties of tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate?
tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate has a molecular weight of 448.49 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(benzhydrylideneamino)-3-(4-fluoro-3-nitrophenyl)propanoate is sourced from PubChem (CID 134907372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).