(5-bromo-2-butanoylphenyl) benzoate

C17H15BrO3 — CID 141249988

IUPAC(5-bromo-2-butanoylphenyl) benzoate
SMILESCCCC(=O)c1ccc(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-2-6-15(19)14-10-9-13(18)11-16(14)21-17(20)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3
InChIKeyQVHPJHJIRMQPSF-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.65
Rot. Bonds5

About (5-bromo-2-butanoylphenyl) benzoate

(5-bromo-2-butanoylphenyl) benzoate (PubChem CID 141249988) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (5-bromo-2-butanoylphenyl) benzoate.

Molecular Properties

Compound Name(5-bromo-2-butanoylphenyl) benzoate
PubChem CID141249988
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(5-bromo-2-butanoylphenyl) benzoate
SMILESCCCC(=O)c1ccc(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C17H15BrO3/c1-2-6-15(19)14-10-9-13(18)11-16(14)21-17(20)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3
InChIKeyQVHPJHJIRMQPSF-UHFFFAOYSA-N
XLogP4.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.65
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-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057
(3-butanoylphenyl) benzoate
CID 141249962
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
(2-butanoyl-4,6-difluorophenyl) benzoate
CID 141250021
1-(3-bromophenyl)butan-1-one
CID 18417701
(2-methylphenyl) 3-bromobenzoate
CID 530789
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
CID 86576946

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-butanoylphenyl) benzoate?
The IUPAC name of (5-bromo-2-butanoylphenyl) benzoate (CID 141249988) is (5-bromo-2-butanoylphenyl) benzoate.
What is the SMILES notation for (5-bromo-2-butanoylphenyl) benzoate?
The canonical SMILES for (5-bromo-2-butanoylphenyl) benzoate is CCCC(=O)c1ccc(Br)cc1OC(=O)c1ccccc1.
What is the InChIKey of (5-bromo-2-butanoylphenyl) benzoate?
The InChIKey is QVHPJHJIRMQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c1-2-6-15(19)14-10-9-13(18)11-16(14)21-17(20)12-7-4-3-5-8-12/h3-5,7-11H,2,6H2,1H3.
What are the key properties of (5-bromo-2-butanoylphenyl) benzoate?
(5-bromo-2-butanoylphenyl) benzoate has a molecular weight of 347.21 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-butanoylphenyl) benzoate is sourced from PubChem (CID 141249988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).