4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol

C29H33NO3 — CID 132941098

IUPAC4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESCN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3/b29-28-/t25-/m0/s1
InChIKeyNUCNSICITZKYQF-WEBDSESRSA-N
MW443.59 g/mol
LogP5.60
Rot. Bonds9

About 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol

4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol (PubChem CID 132941098) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
PubChem CID132941098
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol
SMILESCN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H33NO3/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3/b29-28-/t25-/m0/s1
InChIKeyNUCNSICITZKYQF-WEBDSESRSA-N
XLogP5.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol (CID 132941098) is 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol is CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
The InChIKey is NUCNSICITZKYQF-WEBDSESRSA-N. The full InChI is InChI=1S/C29H33NO3/c1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22/h2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3/b29-28-/t25-/m0/s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol?
4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol has a molecular weight of 443.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 132941098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).