2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate

C25H24O5 — CID 17200246

IUPAC2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccccc2C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C25H24O5/c1-18-12-13-19(2)23(16-18)29-17-24(26)30-22-11-7-6-10-21(22)25(27)28-15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyWCCKUATWJGEPEJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.69
Rot. Bonds8

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

2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate (PubChem CID 17200246) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
PubChem CID17200246
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
SMILESCc1ccc(C)c(OCC(=O)Oc2ccccc2C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C25H24O5/c1-18-12-13-19(2)23(16-18)29-17-24(26)30-22-11-7-6-10-21(22)25(27)28-15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3
InChIKeyWCCKUATWJGEPEJ-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

(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
2-phenoxyethyl 2-[2-(2-methoxyphenoxy)acetyl]oxybenzoate
CID 17138554
2-phenylethyl 2-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 17200232
2-phenylethyl 2-butoxybenzoate
CID 141306389
2-phenylethyl 4-[2-(2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 17143079
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-phenylethyl 3-[2-(3,4-dimethylphenoxy)acetyl]oxybenzoate
CID 17162272
(2-acetylphenyl) 2-(2-methylphenoxy)acetate
CID 15211367
2-phenylethyl 2-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17200308
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
2-phenylethyl 2-hydroxy-3-methylbenzoate
CID 15349136

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The IUPAC name of 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate (CID 17200246) is 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate.
What is the SMILES notation for 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The canonical SMILES for 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate is Cc1ccc(C)c(OCC(=O)Oc2ccccc2C(=O)OCCc2ccccc2)c1.
What is the InChIKey of 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
The InChIKey is WCCKUATWJGEPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-18-12-13-19(2)23(16-18)29-17-24(26)30-22-11-7-6-10-21(22)25(27)28-15-14-20-8-4-3-5-9-20/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate?
2-phenylethyl 2-[2-(2,5-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 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate is sourced from PubChem (CID 17200246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).