(2-acetyl-4-ethylphenyl) benzoate

C17H16O3 — CID 11832389

IUPAC(2-acetyl-4-ethylphenyl) benzoate
SMILESCCc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1
InChIInChI=1S/C17H16O3/c1-3-13-9-10-16(15(11-13)12(2)18)20-17(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyXTKPZGMSVULKHZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.67
Rot. Bonds4

About (2-acetyl-4-ethylphenyl) benzoate

(2-acetyl-4-ethylphenyl) benzoate (PubChem CID 11832389) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2-acetyl-4-ethylphenyl) benzoate.

Molecular Properties

Compound Name(2-acetyl-4-ethylphenyl) benzoate
PubChem CID11832389
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(2-acetyl-4-ethylphenyl) benzoate
SMILESCCc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1
InChIInChI=1S/C17H16O3/c1-3-13-9-10-16(15(11-13)12(2)18)20-17(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3
InChIKeyXTKPZGMSVULKHZ-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997
5-ethyl-2-methoxybenzoic acid
CID 20721149
(2-acetylphenyl) 4-(2-phenylethoxy)benzoate
CID 23012287

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-4-ethylphenyl) benzoate?
The IUPAC name of (2-acetyl-4-ethylphenyl) benzoate (CID 11832389) is (2-acetyl-4-ethylphenyl) benzoate.
What is the SMILES notation for (2-acetyl-4-ethylphenyl) benzoate?
The canonical SMILES for (2-acetyl-4-ethylphenyl) benzoate is CCc1ccc(OC(=O)c2ccccc2)c(C(C)=O)c1.
What is the InChIKey of (2-acetyl-4-ethylphenyl) benzoate?
The InChIKey is XTKPZGMSVULKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-3-13-9-10-16(15(11-13)12(2)18)20-17(19)14-7-5-4-6-8-14/h4-11H,3H2,1-2H3.
What are the key properties of (2-acetyl-4-ethylphenyl) benzoate?
(2-acetyl-4-ethylphenyl) benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-ethylphenyl) benzoate is sourced from PubChem (CID 11832389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).