methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate

C18H17BrO3 — CID 87329845

IUPACmethyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)C(C=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H17BrO3/c1-12(13-6-8-14(9-7-13)18(21)22-2)17(11-20)15-4-3-5-16(19)10-15/h3-12,17H,1-2H3
InChIKeyJJVFHXMRLBIYID-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate

methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate (PubChem CID 87329845) has the molecular formula C18H17BrO3 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate
PubChem CID87329845
Molecular FormulaC18H17BrO3
Molecular Weight361.24 g/mol
Exact Mass360.04
IUPAC Namemethyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(C)C(C=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H17BrO3/c1-12(13-6-8-14(9-7-13)18(21)22-2)17(11-20)15-4-3-5-16(19)10-15/h3-12,17H,1-2H3
InChIKeyJJVFHXMRLBIYID-UHFFFAOYSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]propyl]benzoate
CID 44522671
1-(3-bromophenyl)ethyl benzoate
CID 141056018
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
bromobenzene;methyl benzoate
CID 175243928
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
methyl 3-(dibromomethyl)benzoate
CID 11174289
methyl 3-(3-bromophenyl)-2-nitrobutanoate
CID 18383999
1-bromo-3-propan-2-ylbenzene;methane;1-methyl-3-propan-2-ylurea;yttrium
CID 159801883
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate (CID 87329845) is methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate is COC(=O)c1ccc(C(C)C(C=O)c2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate?
The InChIKey is JJVFHXMRLBIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO3/c1-12(13-6-8-14(9-7-13)18(21)22-2)17(11-20)15-4-3-5-16(19)10-15/h3-12,17H,1-2H3.
What are the key properties of methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate?
methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate has a molecular weight of 361.24 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-bromophenyl)-4-oxobutan-2-yl]benzoate is sourced from PubChem (CID 87329845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).