benzyl 4-(3-bromophenyl)-3-oxobutanoate

C17H15BrO3 — CID 11566421

IUPACbenzyl 4-(3-bromophenyl)-3-oxobutanoate
SMILESO=C(CC(=O)OCc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H15BrO3/c18-15-8-4-7-14(9-15)10-16(19)11-17(20)21-12-13-5-2-1-3-6-13/h1-9H,10-12H2
InChIKeyKKJQHHFOZNMRJK-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.69
Rot. Bonds6

About benzyl 4-(3-bromophenyl)-3-oxobutanoate

benzyl 4-(3-bromophenyl)-3-oxobutanoate (PubChem CID 11566421) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is benzyl 4-(3-bromophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 4-(3-bromophenyl)-3-oxobutanoate
PubChem CID11566421
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Namebenzyl 4-(3-bromophenyl)-3-oxobutanoate
SMILESO=C(CC(=O)OCc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H15BrO3/c18-15-8-4-7-14(9-15)10-16(19)11-17(20)21-12-13-5-2-1-3-6-13/h1-9H,10-12H2
InChIKeyKKJQHHFOZNMRJK-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
bromo 2-(3-bromophenyl)acetate
CID 174910278
(3-bromophenyl)methyl 3-(2-aminophenyl)propanoate
CID 107273924
dibenzyl 4-oxoheptanedioate
CID 14639376
2-(3-bromophenyl)acetamide
CID 11736027
N,4-bis(3-bromophenyl)-3-oxobutanamide
CID 159771681
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916
iodo 2-(3-bromophenyl)acetate
CID 155449676
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(2-oxo-2-phenylmethoxyethyl)azanium
CID 3684791
2-(3-bromophenyl)acetate
CID 3608673

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-bromophenyl)-3-oxobutanoate?
The IUPAC name of benzyl 4-(3-bromophenyl)-3-oxobutanoate (CID 11566421) is benzyl 4-(3-bromophenyl)-3-oxobutanoate.
What is the SMILES notation for benzyl 4-(3-bromophenyl)-3-oxobutanoate?
The canonical SMILES for benzyl 4-(3-bromophenyl)-3-oxobutanoate is O=C(CC(=O)OCc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of benzyl 4-(3-bromophenyl)-3-oxobutanoate?
The InChIKey is KKJQHHFOZNMRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-15-8-4-7-14(9-15)10-16(19)11-17(20)21-12-13-5-2-1-3-6-13/h1-9H,10-12H2.
What are the key properties of benzyl 4-(3-bromophenyl)-3-oxobutanoate?
benzyl 4-(3-bromophenyl)-3-oxobutanoate has a molecular weight of 347.21 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-bromophenyl)-3-oxobutanoate is sourced from PubChem (CID 11566421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).