4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol

C30H36N2O — CID 166135478

IUPAC4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol
SMILESCC(C)/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C(C)C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O/c1-22(2)29(24-8-6-5-7-9-24)30(26-12-16-28(33)17-13-26)25-10-14-27(15-11-25)32-20-18-31(19-21-32)23(3)4/h5-17,22-23,33H,18-21H2,1-4H3/b30-29+
InChIKeyRDOWAQVPXWYSBL-QVIHXGFCSA-N
MW440.63 g/mol
LogP6.54
Rot. Bonds6

About 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol

4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol (PubChem CID 166135478) has the molecular formula C30H36N2O and a molecular weight of 440.63 g/mol. Its IUPAC name is 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol
PubChem CID166135478
Molecular FormulaC30H36N2O
Molecular Weight440.63 g/mol
Exact Mass440.28
IUPAC Name4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol
SMILESCC(C)/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C(C)C)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O/c1-22(2)29(24-8-6-5-7-9-24)30(26-12-16-28(33)17-13-26)25-10-14-27(15-11-25)32-20-18-31(19-21-32)23(3)4/h5-17,22-23,33H,18-21H2,1-4H3/b30-29+
InChIKeyRDOWAQVPXWYSBL-QVIHXGFCSA-N
XLogP6.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol (CID 166135478) is 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol is CC(C)/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C(C)C)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol?
The InChIKey is RDOWAQVPXWYSBL-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H36N2O/c1-22(2)29(24-8-6-5-7-9-24)30(26-12-16-28(33)17-13-26)25-10-14-27(15-11-25)32-20-18-31(19-21-32)23(3)4/h5-17,22-23,33H,18-21H2,1-4H3/b30-29+.
What are the key properties of 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol?
4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol has a molecular weight of 440.63 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-methyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]but-1-enyl]phenol is sourced from PubChem (CID 166135478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).