3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile

C33H34N2O4 — CID 12051560

About 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile

3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile (PubChem CID 12051560) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile
• PubChem CID: 12051560
• Molecular Formula: C33H34N2O4
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile
• SMILES: N#CCCOC(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)ccc2cc(O)ccc12
• InChI: InChI=1S/C33H34N2O4/c34-17-4-21-39-33(25-7-13-29(14-8-25)38-22-20-35-18-2-1-3-19-35)32-30(24-5-10-27(36)11-6-24)15-9-26-23-28(37)12-16-31(26)32/h5-16,23,33,36-37H,1-4,18-22H2
• InChIKey: ZGVDEMUWXFQVAL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 85.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
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 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile?

The IUPAC name of 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile (CID 12051560) is 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile.

What is the SMILES notation for 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile?

The canonical SMILES for 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile is N#CCCOC(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)ccc2cc(O)ccc12.

What is the InChIKey of 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile?

The InChIKey is ZGVDEMUWXFQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c34-17-4-21-39-33(25-7-13-29(14-8-25)38-22-20-35-18-2-1-3-19-35)32-30(24-5-10-27(36)11-6-24)15-9-26-23-28(37)12-16-31(26)32/h5-16,23,33,36-37H,1-4,18-22H2.

What are the key properties of 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile?

3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile has a molecular weight of 522.65 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methoxy]propanenitrile is sourced from PubChem (CID 12051560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).