4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol

C29H35NO3 — CID 138492991

About 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol

4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol (PubChem CID 138492991) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol
• PubChem CID: 138492991
• Molecular Formula: C29H35NO3
• Molecular Weight: 445.60 g/mol
• Exact Mass: 445.26
• IUPAC Name: 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol
• SMILES: CN1CCC[C@@H]1COC1C=CC(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)=CC1
• InChI: InChI=1S/C29H35NO3/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/h2-4,7-8,11-17,25,27,31-32H,5-6,9-10,18-21H2,1H3/b29-28-/t25-,27?/m1/s1
• InChIKey: DJDNERLDDUXNTR-DBUIFPASSA-N
• XLogP: 5.44
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol?

The IUPAC name of 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol (CID 138492991) is 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol.

What is the SMILES notation for 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol?

The canonical SMILES for 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol is CN1CCC[C@@H]1COC1C=CC(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)=CC1.

What is the InChIKey of 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol?

The InChIKey is DJDNERLDDUXNTR-DBUIFPASSA-N. The full InChI is InChI=1S/C29H35NO3/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/h2-4,7-8,11-17,25,27,31-32H,5-6,9-10,18-21H2,1H3/b29-28-/t25-,27?/m1/s1.

What are the key properties of 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol?

4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol has a molecular weight of 445.60 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-dien-1-yl]-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138492991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).