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

C29H23N5O7 — CID 9499650

IUPAC[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
SMILESO=C(N[C@H](C(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N5O7/c35-28(22-14-8-3-9-15-22)30-27(21-12-6-2-7-13-21)29(36)41-19-25(20-10-4-1-5-11-20)32-31-24-17-16-23(33(37)38)18-26(24)34(39)40/h1-18,27,31H,19H2,(H,30,35)/b32-25+/t27-/m0/s1
InChIKeyMCIDWFNYLZHJJJ-IHTNELIXSA-N
MW553.53 g/mol
LogP5.03
Rot. Bonds11

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

[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate (PubChem CID 9499650) has the molecular formula C29H23N5O7 and a molecular weight of 553.53 g/mol. Its IUPAC name is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
PubChem CID9499650
Molecular FormulaC29H23N5O7
Molecular Weight553.53 g/mol
Exact Mass553.16
IUPAC Name[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
SMILESO=C(N[C@H](C(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N5O7/c35-28(22-14-8-3-9-15-22)30-27(21-12-6-2-7-13-21)29(36)41-19-25(20-10-4-1-5-11-20)32-31-24-17-16-23(33(37)38)18-26(24)34(39)40/h1-18,27,31H,19H2,(H,30,35)/b32-25+/t27-/m0/s1
InChIKeyMCIDWFNYLZHJJJ-IHTNELIXSA-N
XLogP5.03
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.03
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] (3S)-3-benzamido-3-phenylpropanoate
CID 98045045
[2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 3-methylbenzoate
CID 3618074
N-[(E)-(2-ethoxy-1-phenylethylidene)amino]-2,4-dinitroaniline
CID 134094248
(4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6306782
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] 5-anilino-5-oxopentanoate
CID 92652605
[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-(4-phenylphenyl)ethyl] 3-ethylpentanoate
CID 5478191
[(2E)-2-(4-bromophenyl)-2-[(2,4-dinitrophenyl)hydrazinylidene]ethyl] 2-aminobenzoate
CID 46501789
2,4-dinitro-N-[(Z)-1-phenylbutylideneamino]aniline
CID 6105223
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-2,4-dinitroaniline
CID 6036510
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 5369580
N-(benzhydrylideneamino)-2,4-dinitroaniline
CID 139071012
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate?
The IUPAC name of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate (CID 9499650) is [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate.
What is the SMILES notation for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate?
The canonical SMILES for [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate is O=C(N[C@H](C(=O)OC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate?
The InChIKey is MCIDWFNYLZHJJJ-IHTNELIXSA-N. The full InChI is InChI=1S/C29H23N5O7/c35-28(22-14-8-3-9-15-22)30-27(21-12-6-2-7-13-21)29(36)41-19-25(20-10-4-1-5-11-20)32-31-24-17-16-23(33(37)38)18-26(24)34(39)40/h1-18,27,31H,19H2,(H,30,35)/b32-25+/t27-/m0/s1.
What are the key properties of [(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate?
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate has a molecular weight of 553.53 g/mol, XLogP of 5.03, 11 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] (2S)-2-benzamido-2-phenylacetate is sourced from PubChem (CID 9499650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).