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

C30H35N3O3 — CID 176732336

IUPAC5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CCN(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=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
InChIKeyPEZPLDRXFBKRRB-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.86
Rot. Bonds9

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 Name5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
PubChem CID176732336
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name5-(4-nitrophenyl)-4-phenyl-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-4-en-1-ol
SMILESCC(C)N1CCN(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1
InChIInChI=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
InChIKeyPEZPLDRXFBKRRB-UHFFFAOYSA-N
XLogP5.86
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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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).