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

C30H35N3O3 — CID 176732336

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

5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol (PubChem CID 176732336) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol.

Molecular Properties

• Compound Name: 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
• PubChem CID: 176732336
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
• SMILES: CC(C)N1CCN(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
• InChI: InChI=1S/C30H35N3O3/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
• InChIKey: PEZPLDRXFBKRRB-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.86
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 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol?

The IUPAC name of 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol (CID 176732336) is 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol.

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

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

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

The InChIKey is PEZPLDRXFBKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/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.

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

5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol has a molecular weight of 485.63 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol is sourced from PubChem (CID 176732336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).