[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate

C24H20O6 — CID 1298000

IUPAC[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate
SMILESCc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20O6/c1-17-7-5-6-10-22(17)28-16-23(26)29-15-21(25)18-11-13-20(14-12-18)30-24(27)19-8-3-2-4-9-19/h2-14H,15-16H2,1H3
InChIKeyIATNEDQFYNEFHM-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.02
Rot. Bonds8

About [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate

[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate (PubChem CID 1298000) has the molecular formula C24H20O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate
PubChem CID1298000
Molecular FormulaC24H20O6
Molecular Weight404.42 g/mol
Exact Mass404.13
IUPAC Name[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate
SMILESCc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C24H20O6/c1-17-7-5-6-10-22(17)28-16-23(26)29-15-21(25)18-11-13-20(14-12-18)30-24(27)19-8-3-2-4-9-19/h2-14H,15-16H2,1H3
InChIKeyIATNEDQFYNEFHM-UHFFFAOYSA-N
XLogP4.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate?
The IUPAC name of [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate (CID 1298000) is [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate.
What is the SMILES notation for [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate?
The canonical SMILES for [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate is Cc1ccccc1OCC(=O)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate?
The InChIKey is IATNEDQFYNEFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O6/c1-17-7-5-6-10-22(17)28-16-23(26)29-15-21(25)18-11-13-20(14-12-18)30-24(27)19-8-3-2-4-9-19/h2-14H,15-16H2,1H3.
What are the key properties of [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate?
[4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate has a molecular weight of 404.42 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 1298000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).