4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol

C31H41NO5 — CID 142890282

About 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol

4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (PubChem CID 142890282) has the molecular formula C31H41NO5 and a molecular weight of 507.67 g/mol. Its IUPAC name is 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 142890282
• Molecular Formula: C31H41NO5
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.30
• IUPAC Name: 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
• SMILES: OCc1cc([C@@H](O)CNCCCCCCOCCCCc2cccc(-c3ccc(O)cc3)c2)ccc1O
• InChI: InChI=1S/C31H41NO5/c33-23-28-21-27(13-16-30(28)35)31(36)22-32-17-4-1-2-5-18-37-19-6-3-8-24-9-7-10-26(20-24)25-11-14-29(34)15-12-25/h7,9-16,20-21,31-36H,1-6,8,17-19,22-23H2/t31-/m0/s1
• InChIKey: NMPCFSVWGMVBKB-HKBQPEDESA-N
• XLogP: 5.48
• TPSA: 102.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol (CID 142890282) is 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNCCCCCCOCCCCc2cccc(-c3ccc(O)cc3)c2)ccc1O.

What is the InChIKey of 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

The InChIKey is NMPCFSVWGMVBKB-HKBQPEDESA-N. The full InChI is InChI=1S/C31H41NO5/c33-23-28-21-27(13-16-30(28)35)31(36)22-32-17-4-1-2-5-18-37-19-6-3-8-24-9-7-10-26(20-24)25-11-14-29(34)15-12-25/h7,9-16,20-21,31-36H,1-6,8,17-19,22-23H2/t31-/m0/s1.

What are the key properties of 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol?

4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol has a molecular weight of 507.67 g/mol, XLogP of 5.48, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 142890282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).