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

C24H23N3O7 — CID 51134281

IUPACethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H23N3O7/c1-2-34-23(28)11-12-25-15-19(13-17-3-7-21(8-4-17)26(30)31)24(29)20(16-25)14-18-5-9-22(10-6-18)27(32)33/h3-10,13-14H,2,11-12,15-16H2,1H3/b19-13-,20-14+
InChIKeyMZHAIGBCPDAXAV-LRVMPXQBSA-N
MW465.46 g/mol
LogP3.81
Rot. Bonds8

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

ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (PubChem CID 51134281) 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[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
PubChem CID51134281
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Nameethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H23N3O7/c1-2-34-23(28)11-12-25-15-19(13-17-3-7-21(8-4-17)26(30)31)24(29)20(16-25)14-18-5-9-22(10-6-18)27(32)33/h3-10,13-14H,2,11-12,15-16H2,1H3/b19-13-,20-14+
InChIKeyMZHAIGBCPDAXAV-LRVMPXQBSA-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[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
ethyl (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 24829077
ethyl 3,5-bis[(4-nitrophenyl)methylidene]-4-oxocyclohexane-1-carboxylate
CID 75946127
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
3-[(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propylphosphonic acid
CID 42630858
1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 123323719
(3E,5E)-1-acetyl-3,5-bis[(4-nitrophenyl)methylidene]piperidin-4-one
CID 129085544
ethyl 3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 43365477
3,5-bis[(4-nitrophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 3625549
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 6368502
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propylpiperidin-1-ium-4-one
CID 2256017
ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
CID 11425592

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (CID 51134281) is ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is CCOC(=O)CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The InChIKey is MZHAIGBCPDAXAV-LRVMPXQBSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-2-34-23(28)11-12-25-15-19(13-17-3-7-21(8-4-17)26(30)31)24(29)20(16-25)14-18-5-9-22(10-6-18)27(32)33/h3-10,13-14H,2,11-12,15-16H2,1H3/b19-13-,20-14+.
What are the key properties of ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
ethyl 3-[(3Z,5E)-3,5-bis[(4-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[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is sourced from PubChem (CID 51134281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).