(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

C30H37Cl2N3O3 — CID 155533752

About (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride

(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (PubChem CID 155533752) has the molecular formula C30H37Cl2N3O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.

Molecular Properties

• Compound Name: (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
• PubChem CID: 155533752
• Molecular Formula: C30H37Cl2N3O3
• Molecular Weight: 558.55 g/mol
• Exact Mass: 557.22
• IUPAC Name: (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride
• SMILES: CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/C30H35N3O3.2ClH/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(17-13-26)33(35)36)29(9-6-22-34)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,34H,6,9,18-22H2,1-2H3;2*1H/b30-29+
• InChIKey: XFIMJNLEGMFFQV-NFOZGECASA-N
• XLogP: 6.70
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?

The IUPAC name of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride (CID 155533752) is (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride.

What is the SMILES notation for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?

The canonical SMILES for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl.

What is the InChIKey of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?

The InChIKey is XFIMJNLEGMFFQV-NFOZGECASA-N. The full InChI is InChI=1S/C30H35N3O3.2ClH/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(17-13-26)33(35)36)29(9-6-22-34)24-7-4-3-5-8-24;;/h3-5,7-8,10-17,23,34H,6,9,18-22H2,1-2H3;2*1H/b30-29+;;.

What are the key properties of (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride?

(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride has a molecular weight of 558.55 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155533752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).