4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

C30H35NO3 — CID 67847089

About 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 67847089) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
• PubChem CID: 67847089
• Molecular Formula: C30H35NO3
• Molecular Weight: 457.61 g/mol
• Exact Mass: 457.26
• IUPAC Name: 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C30H35NO3/c1-2-29(22-8-4-3-5-9-22)30(23-12-16-26(32)17-13-23)24-14-18-28(19-15-24)34-21-27(33)20-31-25-10-6-7-11-25/h3-5,8-9,12-19,25,27,31-33H,2,6-7,10-11,20-21H2,1H3
• InChIKey: IVQJFOKZMFEWJB-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.61
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
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-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The IUPAC name of 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 67847089) is 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol.

What is the SMILES notation for 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The canonical SMILES for 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccccc1.

What is the InChIKey of 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The InChIKey is IVQJFOKZMFEWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-2-29(22-8-4-3-5-9-22)30(23-12-16-26(32)17-13-23)24-14-18-28(19-15-24)34-21-27(33)20-31-25-10-6-7-11-25/h3-5,8-9,12-19,25,27,31-33H,2,6-7,10-11,20-21H2,1H3.

What are the key properties of 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol?

4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 457.61 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 67847089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).