(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride

C31H35ClN2O3 — CID 162644452

About (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride

(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride (PubChem CID 162644452) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride.

Molecular Properties

• Compound Name: (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride
• PubChem CID: 162644452
• Molecular Formula: C31H35ClN2O3
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.23
• IUPAC Name: (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride
• SMILES: Cl.O=[N+]([O-])c1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
• InChI: InChI=1S/C31H34N2O3.ClH/c34-22-4-7-30(25-5-2-1-3-6-25)31(27-12-14-29(15-13-27)33(35)36)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-16-17-28;/h1-3,5-6,8-15,24,28,34H,4,7,16-22H2;1H/b31-30+
• InChIKey: AEQIIMBDZDHWLI-FJISBNMDSA-N
• XLogP: 7.09
• TPSA: 66.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride?

The IUPAC name of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride (CID 162644452) is (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride.

What is the SMILES notation for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride?

The canonical SMILES for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride is Cl.O=[N+]([O-])c1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.

What is the InChIKey of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride?

The InChIKey is AEQIIMBDZDHWLI-FJISBNMDSA-N. The full InChI is InChI=1S/C31H34N2O3.ClH/c34-22-4-7-30(25-5-2-1-3-6-25)31(27-12-14-29(15-13-27)33(35)36)26-10-8-23(9-11-26)24-18-20-32(21-19-24)28-16-17-28;/h1-3,5-6,8-15,24,28,34H,4,7,16-22H2;1H/b31-30+;.

What are the key properties of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride?

(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 7.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;hydrochloride is sourced from PubChem (CID 162644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).