(2-acetylphenyl) 3-bromobenzoate

C15H11BrO3 — CID 50850159

IUPAC(2-acetylphenyl) 3-bromobenzoate
SMILESCC(=O)c1ccccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H11BrO3/c1-10(17)13-7-2-3-8-14(13)19-15(18)11-5-4-6-12(16)9-11/h2-9H,1H3
InChIKeyFCJFMWDYAIVJIL-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.87
Rot. Bonds3

About (2-acetylphenyl) 3-bromobenzoate

(2-acetylphenyl) 3-bromobenzoate (PubChem CID 50850159) has the molecular formula C15H11BrO3 and a molecular weight of 319.15 g/mol. Its IUPAC name is (2-acetylphenyl) 3-bromobenzoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-bromobenzoate
PubChem CID50850159
Molecular FormulaC15H11BrO3
Molecular Weight319.15 g/mol
Exact Mass317.99
IUPAC Name(2-acetylphenyl) 3-bromobenzoate
SMILESCC(=O)c1ccccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C15H11BrO3/c1-10(17)13-7-2-3-8-14(13)19-15(18)11-5-4-6-12(16)9-11/h2-9H,1H3
InChIKeyFCJFMWDYAIVJIL-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.87
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-methylphenyl) 3-bromobenzoate
CID 530789
(2-acetylphenyl) naphthalene-2-carboxylate
CID 67194718
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
(4-bromo-2-formylphenyl) 3-bromobenzoate
CID 4766842
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2-acetylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3931071
(2-acetylphenyl) 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7298123
(2-acetylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306510
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
(2-acetylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2939057

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3-bromobenzoate?
The IUPAC name of (2-acetylphenyl) 3-bromobenzoate (CID 50850159) is (2-acetylphenyl) 3-bromobenzoate.
What is the SMILES notation for (2-acetylphenyl) 3-bromobenzoate?
The canonical SMILES for (2-acetylphenyl) 3-bromobenzoate is CC(=O)c1ccccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of (2-acetylphenyl) 3-bromobenzoate?
The InChIKey is FCJFMWDYAIVJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO3/c1-10(17)13-7-2-3-8-14(13)19-15(18)11-5-4-6-12(16)9-11/h2-9H,1H3.
What are the key properties of (2-acetylphenyl) 3-bromobenzoate?
(2-acetylphenyl) 3-bromobenzoate has a molecular weight of 319.15 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-bromobenzoate is sourced from PubChem (CID 50850159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).