[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

C37H35NO9 — CID 14524054

About [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate

[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 14524054) has the molecular formula C37H35NO9 and a molecular weight of 637.69 g/mol. Its IUPAC name is [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 14524054
• Molecular Formula: C37H35NO9
• Molecular Weight: 637.69 g/mol
• Exact Mass: 637.23
• IUPAC Name: [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: COc1ccc(OC2OC(COCc3ccccc3)C(OC(C)=O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C37H35NO9/c1-24(39)45-33-31(23-43-21-25-11-5-3-6-12-25)47-37(46-28-19-17-27(42-2)18-20-28)32(34(33)44-22-26-13-7-4-8-14-26)38-35(40)29-15-9-10-16-30(29)36(38)41/h3-20,31-34,37H,21-23H2,1-2H3
• InChIKey: QZTMIUALKXAHCQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 109.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 14524054) is [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is COc1ccc(OC2OC(COCc3ccccc3)C(OC(C)=O)C(OCc3ccccc3)C2N2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is QZTMIUALKXAHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35NO9/c1-24(39)45-33-31(23-43-21-25-11-5-3-6-12-25)47-37(46-28-19-17-27(42-2)18-20-28)32(34(33)44-22-26-13-7-4-8-14-26)38-35(40)29-15-9-10-16-30(29)36(38)41/h3-20,31-34,37H,21-23H2,1-2H3.

What are the key properties of [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?

[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 637.69 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 14524054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).