3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate

C26H26O5 — CID 17161381

IUPAC3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(C)cc(OCC(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)c1
InChIInChI=1S/C26H26O5/c1-19-14-20(2)16-24(15-19)30-18-25(27)31-23-12-6-11-22(17-23)26(28)29-13-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-12,14-17H,7,10,13,18H2,1-2H3
InChIKeyZUGSRRKSXVXBJU-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.08
Rot. Bonds9

About 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate

3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 17161381) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID17161381
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1cc(C)cc(OCC(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)c1
InChIInChI=1S/C26H26O5/c1-19-14-20(2)16-24(15-19)30-18-25(27)31-23-12-6-11-22(17-23)26(28)29-13-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-12,14-17H,7,10,13,18H2,1-2H3
InChIKeyZUGSRRKSXVXBJU-UHFFFAOYSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
3-phenylpropyl 3-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoate
CID 17161374
[4-(3-phenylpropoxycarbonyl)phenyl] 3-methylbenzoate
CID 17137945
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
[3-(3-phenylpropoxycarbonyl)phenyl] 2-(2-phenoxyethoxy)benzoate
CID 17161462
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate (CID 17161381) is 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate is Cc1cc(C)cc(OCC(=O)Oc2cccc(C(=O)OCCCc3ccccc3)c2)c1.
What is the InChIKey of 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is ZUGSRRKSXVXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-19-14-20(2)16-24(15-19)30-18-25(27)31-23-12-6-11-22(17-23)26(28)29-13-7-10-21-8-4-3-5-9-21/h3-6,8-9,11-12,14-17H,7,10,13,18H2,1-2H3.
What are the key properties of 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate?
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 418.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17161381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).