2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

C35H34N2O5 — CID 4120494

About 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione

2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 4120494) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 4120494
• Molecular Formula: C35H34N2O5
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1
• InChI: InChI=1S/C35H34N2O5/c1-23(25-8-4-3-5-9-25)36(2)21-29-20-32(26-14-12-24(22-38)13-15-26)42-35(41-29)27-16-18-28(19-17-27)37-33(39)30-10-6-7-11-31(30)34(37)40/h3-19,23,29,32,35,38H,20-22H2,1-2H3
• InChIKey: XOJGEDRBJUBEKN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 4120494) is 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is CC(c1ccccc1)N(C)CC1CC(c2ccc(CO)cc2)OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1.

What is the InChIKey of 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The InChIKey is XOJGEDRBJUBEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-23(25-8-4-3-5-9-25)36(2)21-29-20-32(26-14-12-24(22-38)13-15-26)42-35(41-29)27-16-18-28(19-17-27)37-33(39)30-10-6-7-11-31(30)34(37)40/h3-19,23,29,32,35,38H,20-22H2,1-2H3.

What are the key properties of 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 562.67 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(1-phenylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 4120494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).