[3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate

C44H44O8 — CID 66804734

About [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate

[3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate (PubChem CID 66804734) has the molecular formula C44H44O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate
• PubChem CID: 66804734
• Molecular Formula: C44H44O8
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.30
• IUPAC Name: [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate
• SMILES: COc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(CC(=O)OCc5cccc(COC(C)=O)c5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C44H44O8/c1-30(45)49-28-32-8-7-9-33(26-32)29-50-41(46)27-31-10-12-34(13-11-31)43(2,3)36-16-22-39(23-17-36)51-42(47)52-40-24-18-37(19-25-40)44(4,5)35-14-20-38(48-6)21-15-35/h7-26H,27-29H2,1-6H3
• InChIKey: MOXPUELNGGZEAJ-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate?

The IUPAC name of [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate (CID 66804734) is [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate.

What is the SMILES notation for [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate?

The canonical SMILES for [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate is COc1ccc(C(C)(C)c2ccc(OC(=O)Oc3ccc(C(C)(C)c4ccc(CC(=O)OCc5cccc(COC(C)=O)c5)cc4)cc3)cc2)cc1.

What is the InChIKey of [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate?

The InChIKey is MOXPUELNGGZEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8/c1-30(45)49-28-32-8-7-9-33(26-32)29-50-41(46)27-31-10-12-34(13-11-31)43(2,3)36-16-22-39(23-17-36)51-42(47)52-40-24-18-37(19-25-40)44(4,5)35-14-20-38(48-6)21-15-35/h7-26H,27-29H2,1-6H3.

What are the key properties of [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate?

[3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate has a molecular weight of 700.83 g/mol, XLogP of 9.27, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acetyloxymethyl)phenyl]methyl 2-[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl]acetate is sourced from PubChem (CID 66804734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).