(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one

C33H32N4O7 — CID 87674533

About (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one

(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one (PubChem CID 87674533) has the molecular formula C33H32N4O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one.

Molecular Properties

• Compound Name: (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
• PubChem CID: 87674533
• Molecular Formula: C33H32N4O7
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.23
• IUPAC Name: (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
• SMILES: O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H32N4O7/c38-32-27(20-24-4-10-29(11-5-24)36(40)41)22-35(23-28(32)21-25-6-12-30(13-7-25)37(42)43)33(39)26-8-14-31(15-9-26)44-19-18-34-16-2-1-3-17-34/h4-15,20-21H,1-3,16-19,22-23H2/b27-20-,28-21+
• InChIKey: YUXGXJZFQKUJGO-LKZLBIQXSA-N
• XLogP: 5.56
• TPSA: 136.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one?

The IUPAC name of (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one (CID 87674533) is (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one.

What is the SMILES notation for (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one?

The canonical SMILES for (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one is O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc(OCCN3CCCCC3)cc2)C/C1=C\c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one?

The InChIKey is YUXGXJZFQKUJGO-LKZLBIQXSA-N. The full InChI is InChI=1S/C33H32N4O7/c38-32-27(20-24-4-10-29(11-5-24)36(40)41)22-35(23-28(32)21-25-6-12-30(13-7-25)37(42)43)33(39)26-8-14-31(15-9-26)44-19-18-34-16-2-1-3-17-34/h4-15,20-21H,1-3,16-19,22-23H2/b27-20-,28-21+.

What are the key properties of (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one?

(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one has a molecular weight of 596.64 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one is sourced from PubChem (CID 87674533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).