4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C31H30N2O5 — CID 58388902

About 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388902) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58388902
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccccc6)C5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C31H30N2O5/c34-23-13-14-28(29(35)15-23)33-19-27-26(31(33)36)7-4-8-30(27)37-20-22-11-9-21(10-12-22)16-32-17-25(18-32)38-24-5-2-1-3-6-24/h1-12,25,28H,13-20H2
• InChIKey: FZTPHTIMNNJQGC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388902) is 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CC(Oc6ccccc6)C5)cc4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is FZTPHTIMNNJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c34-23-13-14-28(29(35)15-23)33-19-27-26(31(33)36)7-4-8-30(27)37-20-22-11-9-21(10-12-22)16-32-17-25(18-32)38-24-5-2-1-3-6-24/h1-12,25,28H,13-20H2.

What are the key properties of 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 510.59 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).