4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C28H32NO2+ — CID 176732433

IUPAC4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESC[N+]1(C)CC(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C28H31NO2/c1-29(2)19-25(20-29)21-10-12-23(13-11-21)28(24-14-16-26(31)17-15-24)27(9-6-18-30)22-7-4-3-5-8-22/h3-5,7-8,10-17,25,30H,6,9,18-20H2,1-2H3/p+1
InChIKeyYBGSUPMUKXURDG-UHFFFAOYSA-O
MW414.57 g/mol
LogP5.30
Rot. Bonds7

About 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 176732433) has the molecular formula C28H32NO2+ and a molecular weight of 414.57 g/mol. Its IUPAC name is 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID176732433
Molecular FormulaC28H32NO2+
Molecular Weight414.57 g/mol
Exact Mass414.24
IUPAC Name4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESC[N+]1(C)CC(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1
InChIInChI=1S/C28H31NO2/c1-29(2)19-25(20-29)21-10-12-23(13-11-21)28(24-14-16-26(31)17-15-24)27(9-6-18-30)22-7-4-3-5-8-22/h3-5,7-8,10-17,25,30H,6,9,18-20H2,1-2H3/p+1
InChIKeyYBGSUPMUKXURDG-UHFFFAOYSA-O
XLogP5.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 176732433) is 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is C[N+]1(C)CC(c2ccc(C(=C(CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is YBGSUPMUKXURDG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31NO2/c1-29(2)19-25(20-29)21-10-12-23(13-11-21)28(24-14-16-26(31)17-15-24)27(9-6-18-30)22-7-4-3-5-8-22/h3-5,7-8,10-17,25,30H,6,9,18-20H2,1-2H3/p+1.
What are the key properties of 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 414.57 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 176732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).