2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione

C50H42N6O8 — CID 160618502

About 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione

2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione (PubChem CID 160618502) has the molecular formula C50H42N6O8 and a molecular weight of 854.92 g/mol. Its IUPAC name is 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione
• PubChem CID: 160618502
• Molecular Formula: C50H42N6O8
• Molecular Weight: 854.92 g/mol
• Exact Mass: 854.31
• IUPAC Name: 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1OCC1CN(c2ccccc2)CCN1c1cccc(O)c1.O=C1c2ccccc2C(=O)N1OCc1c(-c2ccccc2)ncn1Cc1cccc(O)c1
• InChI: InChI=1S/C25H19N3O4.C25H23N3O4/c29-19-10-6-7-17(13-19)14-27-16-26-23(18-8-2-1-3-9-18)22(27)15-32-28-24(30)20-11-4-5-12-21(20)25(28)31;29-21-10-6-9-19(15-21)27-14-13-26(18-7-2-1-3-8-18)16-20(27)17-32-28-24(30)22-11-4-5-12-23(22)25(28)31/h1-13,16,29H,14-15H2;1-12,15,20,29H,13-14,16-17H2
• InChIKey: RGJZTGHLXBYMPW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 157.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.92
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione (CID 160618502) is 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1OCC1CN(c2ccccc2)CCN1c1cccc(O)c1.O=C1c2ccccc2C(=O)N1OCc1c(-c2ccccc2)ncn1Cc1cccc(O)c1.

What is the InChIKey of 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione?

The InChIKey is RGJZTGHLXBYMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4.C25H23N3O4/c29-19-10-6-7-17(13-19)14-27-16-26-23(18-8-2-1-3-9-18)22(27)15-32-28-24(30)20-11-4-5-12-21(20)25(28)31;29-21-10-6-9-19(15-21)27-14-13-26(18-7-2-1-3-8-18)16-20(27)17-32-28-24(30)22-11-4-5-12-23(22)25(28)31/h1-13,16,29H,14-15H2;1-12,15,20,29H,13-14,16-17H2.

What are the key properties of 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione?

2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione has a molecular weight of 854.92 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]methoxy]isoindole-1,3-dione;2-[[1-(3-hydroxyphenyl)-4-phenylpiperazin-2-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 160618502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).