3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile

C29H32N2O3 — CID 134282541

About 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile

3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile (PubChem CID 134282541) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile
• PubChem CID: 134282541
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(OCc2cccc(C#N)c2)c1C
• InChI: InChI=1S/C29H32N2O3/c1-21-26(9-4-11-28(21)33-16-6-14-31-15-13-25(32)19-31)27-10-5-12-29(22(27)2)34-20-24-8-3-7-23(17-24)18-30/h3-5,7-12,17,25,32H,6,13-16,19-20H2,1-2H3/t25-/m1/s1
• InChIKey: QIZKGCRMTFTWJX-RUZDIDTESA-N
• XLogP: 5.26
• TPSA: 65.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile (CID 134282541) is 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(OCc2cccc(C#N)c2)c1C.

What is the InChIKey of 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile?

The InChIKey is QIZKGCRMTFTWJX-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32N2O3/c1-21-26(9-4-11-28(21)33-16-6-14-31-15-13-25(32)19-31)27-10-5-12-29(22(27)2)34-20-24-8-3-7-23(17-24)18-30/h3-5,7-12,17,25,32H,6,13-16,19-20H2,1-2H3/t25-/m1/s1.

What are the key properties of 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile?

3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile has a molecular weight of 456.59 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 134282541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).