2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione

C39H32N2O6 — CID 139378672

About 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione

2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 139378672) has the molecular formula C39H32N2O6 and a molecular weight of 624.69 g/mol. Its IUPAC name is 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 139378672
• Molecular Formula: C39H32N2O6
• Molecular Weight: 624.69 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: COc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(N5C(=O)c6cc(C)ccc6C5O)cc3)C4=O)cc2)cc1
• InChI: InChI=1S/C39H32N2O6/c1-23-5-19-31-33(21-23)37(44)40(35(31)42)26-10-12-27(13-11-26)41-36(43)32-20-18-30(22-34(32)38(41)45)47-29-16-8-25(9-17-29)39(2,3)24-6-14-28(46-4)15-7-24/h5-22,35,42H,1-4H3
• InChIKey: WHULAAGMUDVGBQ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.69
LogP ≤ 5	7.57
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-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione (CID 139378672) is 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione is COc1ccc(C(C)(C)c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccc(N5C(=O)c6cc(C)ccc6C5O)cc3)C4=O)cc2)cc1.

What is the InChIKey of 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?

The InChIKey is WHULAAGMUDVGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2O6/c1-23-5-19-31-33(21-23)37(44)40(35(31)42)26-10-12-27(13-11-26)41-36(43)32-20-18-30(22-34(32)38(41)45)47-29-16-8-25(9-17-29)39(2,3)24-6-14-28(46-4)15-7-24/h5-22,35,42H,1-4H3.

What are the key properties of 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?

2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 624.69 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-hydroxy-5-methyl-3-oxo-1H-isoindol-2-yl)phenyl]-5-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 139378672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).