4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol

C31H35NO5 — CID 67847030

About 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol

4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol (PubChem CID 67847030) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
• PubChem CID: 67847030
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H35NO5/c1-2-28(23-11-16-29-30(17-23)37-20-36-29)31(21-7-12-25(33)13-8-21)22-9-14-27(15-10-22)35-19-26(34)18-32-24-5-3-4-6-24/h7-17,24,26,32-34H,2-6,18-20H2,1H3
• InChIKey: BDZYLWJMKPNNJM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol (CID 67847030) is 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?

The InChIKey is BDZYLWJMKPNNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-2-28(23-11-16-29-30(17-23)37-20-36-29)31(21-7-12-25(33)13-8-21)22-9-14-27(15-10-22)35-19-26(34)18-32-24-5-3-4-6-24/h7-17,24,26,32-34H,2-6,18-20H2,1H3.

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol?

4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol has a molecular weight of 501.62 g/mol, XLogP of 5.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 67847030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).