(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one

C22H19N3O6 — CID 161066316

IUPAC(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
SMILESCCC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H19N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h3-12H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyUEBLGKCMJMVWDB-JYFOCSDGSA-N
MW421.41 g/mol
LogP3.79
Rot. Bonds5

About (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one

(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one (PubChem CID 161066316) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
PubChem CID161066316
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one
SMILESCCC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C22H19N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h3-12H,2,13-14H2,1H3/b17-11+,18-12+
InChIKeyUEBLGKCMJMVWDB-JYFOCSDGSA-N
XLogP3.79
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one (CID 161066316) is (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one is CCC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one?
The InChIKey is UEBLGKCMJMVWDB-JYFOCSDGSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-2-21(26)23-13-17(11-15-3-7-19(8-4-15)24(28)29)22(27)18(14-23)12-16-5-9-20(10-6-16)25(30)31/h3-12H,2,13-14H2,1H3/b17-11+,18-12+.
What are the key properties of (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one?
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one has a molecular weight of 421.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-propanoylpiperidin-4-one is sourced from PubChem (CID 161066316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).