[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate

C30H25N5O7 — CID 98045045

IUPAC[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C30H25N5O7/c36-29(19-26(21-10-4-1-5-11-21)31-30(37)23-14-8-3-9-15-23)42-20-27(22-12-6-2-7-13-22)33-32-25-17-16-24(34(38)39)18-28(25)35(40)41/h1-18,26,32H,19-20H2,(H,31,37)/b33-27+/t26-/m0/s1
InChIKeyRNSDLMVJKYSMLI-NRJOLUBPSA-N
MW567.56 g/mol
LogP5.42
Rot. Bonds12

About [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate

[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate (PubChem CID 98045045) has the molecular formula C30H25N5O7 and a molecular weight of 567.56 g/mol. Its IUPAC name is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
PubChem CID98045045
Molecular FormulaC30H25N5O7
Molecular Weight567.56 g/mol
Exact Mass567.18
IUPAC Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate
SMILESO=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C30H25N5O7/c36-29(19-26(21-10-4-1-5-11-21)31-30(37)23-14-8-3-9-15-23)42-20-27(22-12-6-2-7-13-22)33-32-25-17-16-24(34(38)39)18-28(25)35(40)41/h1-18,26,32H,19-20H2,(H,31,37)/b33-27+/t26-/m0/s1
InChIKeyRNSDLMVJKYSMLI-NRJOLUBPSA-N
XLogP5.42
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 2607511
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate?
The IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate (CID 98045045) is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate?
The canonical SMILES for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate is O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate?
The InChIKey is RNSDLMVJKYSMLI-NRJOLUBPSA-N. The full InChI is InChI=1S/C30H25N5O7/c36-29(19-26(21-10-4-1-5-11-21)31-30(37)23-14-8-3-9-15-23)42-20-27(22-12-6-2-7-13-22)33-32-25-17-16-24(34(38)39)18-28(25)35(40)41/h1-18,26,32H,19-20H2,(H,31,37)/b33-27+/t26-/m0/s1.
What are the key properties of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate?
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate has a molecular weight of 567.56 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (3S)-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 98045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).