4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

C30H36N2O2 — CID 137348774

IUPAC4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+
InChIKeyRUUIHSHMHGOGMZ-QVIHXGFCSA-N
MW456.63 g/mol
LogP5.65
Rot. Bonds8

About 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol (PubChem CID 137348774) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
PubChem CID137348774
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+
InChIKeyRUUIHSHMHGOGMZ-QVIHXGFCSA-N
XLogP5.65
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The IUPAC name of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol (CID 137348774) is 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The canonical SMILES for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The InChIKey is RUUIHSHMHGOGMZ-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-23(2)31-18-20-32(21-19-31)27-14-10-25(11-15-27)30(26-12-16-28(34)17-13-26)29(9-6-22-33)24-7-4-3-5-8-24/h3-5,7-8,10-17,23,33-34H,6,9,18-22H2,1-2H3/b30-29+.
What are the key properties of 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol has a molecular weight of 456.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol is sourced from PubChem (CID 137348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).