5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione

C38H27NO7 — CID 54139504

About 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione (PubChem CID 54139504) has the molecular formula C38H27NO7 and a molecular weight of 609.63 g/mol. Its IUPAC name is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione
• PubChem CID: 54139504
• Molecular Formula: C38H27NO7
• Molecular Weight: 609.63 g/mol
• Exact Mass: 609.18
• IUPAC Name: 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione
• SMILES: Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)cc4)cc3C2=O)c1
• InChI: InChI=1S/C38H27NO7/c1-22-5-4-6-25(19-22)39-34(40)30-17-15-28(20-32(30)35(39)41)44-26-11-7-23(8-12-26)38(2,3)24-9-13-27(14-10-24)45-29-16-18-31-33(21-29)37(43)46-36(31)42/h4-21H,1-3H3
• InChIKey: OABXOLCDQUZJLF-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 99.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione (CID 54139504) is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)cc4)cc3C2=O)c1.

What is the InChIKey of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione?

The InChIKey is OABXOLCDQUZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO7/c1-22-5-4-6-25(19-22)39-34(40)30-17-15-28(20-32(30)35(39)41)44-26-11-7-23(8-12-26)38(2,3)24-9-13-27(14-10-24)45-29-16-18-31-33(21-29)37(43)46-36(31)42/h4-21H,1-3H3.

What are the key properties of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione?

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione has a molecular weight of 609.63 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-(3-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 54139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).