2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate

C25H24O5 — CID 17162272

IUPAC2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(OCC(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1C
InChIInChI=1S/C25H24O5/c1-18-11-12-22(15-19(18)2)29-17-24(26)30-23-10-6-9-21(16-23)25(27)28-14-13-20-7-4-3-5-8-20/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyVGNHYYPOGSCUCU-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.69
Rot. Bonds8

About 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate

2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 17162272) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID17162272
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(OCC(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1C
InChIInChI=1S/C25H24O5/c1-18-11-12-22(15-19(18)2)29-17-24(26)30-23-10-6-9-21(16-23)25(27)28-14-13-20-7-4-3-5-8-20/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyVGNHYYPOGSCUCU-UHFFFAOYSA-N
XLogP4.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 8840234
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
3-phenylpropyl 3-[2-(4-bromophenoxy)acetyl]oxybenzoate
CID 17161422
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795
3-[2-(4-bromo-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854730
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate (CID 17162272) is 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate is Cc1ccc(OCC(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1C.
What is the InChIKey of 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is VGNHYYPOGSCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-18-11-12-22(15-19(18)2)29-17-24(26)30-23-10-6-9-21(16-23)25(27)28-14-13-20-7-4-3-5-8-20/h3-12,15-16H,13-14,17H2,1-2H3.
What are the key properties of 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate?
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate has a molecular weight of 404.46 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17162272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).