ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate

C24H23N3O7 — CID 51134280

IUPACethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H23N3O7/c1-2-34-23(28)9-10-25-15-19(11-17-5-3-7-21(13-17)26(30)31)24(29)20(16-25)12-18-6-4-8-22(14-18)27(32)33/h3-8,11-14H,2,9-10,15-16H2,1H3/b19-11-,20-12+
InChIKeyRRRBAHMLURRZAB-UHWBUFEVSA-N
MW465.46 g/mol
LogP3.81
Rot. Bonds8

About ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate

ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (PubChem CID 51134280) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
PubChem CID51134280
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Nameethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H23N3O7/c1-2-34-23(28)9-10-25-15-19(11-17-5-3-7-21(13-17)26(30)31)24(29)20(16-25)12-18-6-4-8-22(14-18)27(32)33/h3-8,11-14H,2,9-10,15-16H2,1H3/b19-11-,20-12+
InChIKeyRRRBAHMLURRZAB-UHWBUFEVSA-N
XLogP3.81
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
ethyl (5E)-4-hydroxy-5-[(3-nitrophenyl)methylidene]-2-oxopyrrole-3-carboxylate
CID 54712850
ethyl 3-(3-nitro-2-oxo-1-pyridinyl)propanoate
CID 62100471
ethyl 3-(6-nitro-2,3-dihydroindazol-1-yl)propanoate
CID 66758994
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (CID 51134280) is ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is CCOC(=O)CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The InChIKey is RRRBAHMLURRZAB-UHWBUFEVSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-2-34-23(28)9-10-25-15-19(11-17-5-3-7-21(13-17)26(30)31)24(29)20(16-25)12-18-6-4-8-22(14-18)27(32)33/h3-8,11-14H,2,9-10,15-16H2,1H3/b19-11-,20-12+.
What are the key properties of ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate has a molecular weight of 465.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is sourced from PubChem (CID 51134280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).