(2,5-dimethylphenyl) 3-phenylpropanoate

C17H18O2 — CID 699916

IUPAC(2,5-dimethylphenyl) 3-phenylpropanoate
SMILESCc1ccc(C)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-13-8-9-14(2)16(12-13)19-17(18)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyJSXBQQNZIHRGJB-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.84
Rot. Bonds4

About (2,5-dimethylphenyl) 3-phenylpropanoate

(2,5-dimethylphenyl) 3-phenylpropanoate (PubChem CID 699916) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-phenylpropanoate
PubChem CID699916
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(2,5-dimethylphenyl) 3-phenylpropanoate
SMILESCc1ccc(C)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C17H18O2/c1-13-8-9-14(2)16(12-13)19-17(18)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyJSXBQQNZIHRGJB-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
CID 70464798
CID 70464798
2-phenylethyl 2-[2-(2,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17200246
(2-propan-2-ylphenyl) 3-(4-methylphenyl)propanoate
CID 19220587
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
(1-amino-3-phenylpropyl)-(2,5-dimethylphenoxy)phosphinic acid
CID 46886382
N-[1-(2,5-dimethylphenyl)ethyl]-3-phenylpropanamide
CID 17327195
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 3-phenylpropanoate?
The IUPAC name of (2,5-dimethylphenyl) 3-phenylpropanoate (CID 699916) is (2,5-dimethylphenyl) 3-phenylpropanoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-phenylpropanoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-phenylpropanoate is Cc1ccc(C)c(OC(=O)CCc2ccccc2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-phenylpropanoate?
The InChIKey is JSXBQQNZIHRGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-13-8-9-14(2)16(12-13)19-17(18)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 3-phenylpropanoate?
(2,5-dimethylphenyl) 3-phenylpropanoate has a molecular weight of 254.33 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-phenylpropanoate is sourced from PubChem (CID 699916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).