acetyl 2-bromo-4-phenylbutanoate

C12H13BrO3 — CID 174462717

IUPACacetyl 2-bromo-4-phenylbutanoate
SMILESCC(=O)OC(=O)C(Br)CCc1ccccc1
InChIInChI=1S/C12H13BrO3/c1-9(14)16-12(15)11(13)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPGZSSZYQSXBUKD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.47
Rot. Bonds4

About acetyl 2-bromo-4-phenylbutanoate

acetyl 2-bromo-4-phenylbutanoate (PubChem CID 174462717) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is acetyl 2-bromo-4-phenylbutanoate.

Molecular Properties

Compound Nameacetyl 2-bromo-4-phenylbutanoate
PubChem CID174462717
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Nameacetyl 2-bromo-4-phenylbutanoate
SMILESCC(=O)OC(=O)C(Br)CCc1ccccc1
InChIInChI=1S/C12H13BrO3/c1-9(14)16-12(15)11(13)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChIKeyPGZSSZYQSXBUKD-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetyl 2-methyl-4-phenylbutanoate
CID 174376937
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
ethyl 2-[acetyloxycarbonyl(ethyl)amino]-4-phenylbutanoate
CID 143057503
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
ethyl 3-bromo-5-phenylpentanoate
CID 18918606
2-phenylethyl acetate
CID 7654
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
acetic acid;2-phenylethyl acetate
CID 174791962
3-amino-5-phenylpentan-2-one;propane
CID 143988472
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700

Frequently Asked Questions

What is the IUPAC name of acetyl 2-bromo-4-phenylbutanoate?
The IUPAC name of acetyl 2-bromo-4-phenylbutanoate (CID 174462717) is acetyl 2-bromo-4-phenylbutanoate.
What is the SMILES notation for acetyl 2-bromo-4-phenylbutanoate?
The canonical SMILES for acetyl 2-bromo-4-phenylbutanoate is CC(=O)OC(=O)C(Br)CCc1ccccc1.
What is the InChIKey of acetyl 2-bromo-4-phenylbutanoate?
The InChIKey is PGZSSZYQSXBUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-9(14)16-12(15)11(13)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3.
What are the key properties of acetyl 2-bromo-4-phenylbutanoate?
acetyl 2-bromo-4-phenylbutanoate has a molecular weight of 285.14 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-bromo-4-phenylbutanoate is sourced from PubChem (CID 174462717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).