4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride

C30H36Cl2N2O3 — CID 155544191

IUPAC4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H34N2O3.2ClH/c33-20-4-7-29(23-5-2-1-3-6-23)30(25-10-14-28(34)15-11-25)24-8-12-26(13-9-24)31-16-18-32(19-17-31)27-21-35-22-27;;/h1-3,5-6,8-15,27,33-34H,4,7,16-22H2;2*1H/b30-29+;;
InChIKeyQNVDZNNAVWMHIO-NFOZGECASA-N
MW543.54 g/mol
LogP5.49
Rot. Bonds8

About 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride

4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 155544191) has the molecular formula C30H36Cl2N2O3 and a molecular weight of 543.54 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
PubChem CID155544191
Molecular FormulaC30H36Cl2N2O3
Molecular Weight543.54 g/mol
Exact Mass542.21
IUPAC Name4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
SMILESCl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C30H34N2O3.2ClH/c33-20-4-7-29(23-5-2-1-3-6-23)30(25-10-14-28(34)15-11-25)24-8-12-26(13-9-24)31-16-18-32(19-17-31)27-21-35-22-27;;/h1-3,5-6,8-15,27,33-34H,4,7,16-22H2;2*1H/b30-29+;;
InChIKeyQNVDZNNAVWMHIO-NFOZGECASA-N
XLogP5.49
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 155544191) is 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is QNVDZNNAVWMHIO-NFOZGECASA-N. The full InChI is InChI=1S/C30H34N2O3.2ClH/c33-20-4-7-29(23-5-2-1-3-6-23)30(25-10-14-28(34)15-11-25)24-8-12-26(13-9-24)31-16-18-32(19-17-31)27-21-35-22-27;;/h1-3,5-6,8-15,27,33-34H,4,7,16-22H2;2*1H/b30-29+;;.
What are the key properties of 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 543.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155544191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).