methyl 3-benzoyl-4-oxo-4-phenylbutanoate

C18H16O4 — CID 10979354

IUPACmethyl 3-benzoyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-22-16(19)12-15(17(20)13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyWACOQZARYMFXNM-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.93
Rot. Bonds6

About methyl 3-benzoyl-4-oxo-4-phenylbutanoate

methyl 3-benzoyl-4-oxo-4-phenylbutanoate (PubChem CID 10979354) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-benzoyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-benzoyl-4-oxo-4-phenylbutanoate
PubChem CID10979354
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-benzoyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)CC(C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-22-16(19)12-15(17(20)13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyWACOQZARYMFXNM-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-benzoyl-4-oxo-4-phenylbutanoate 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-anilino-3-benzoyl-4-oxobutanoate
CID 138319873
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
methyl 3-benzamidobutanoate
CID 10857046
methyl (E)-3-phenylpent-3-enoate
CID 10012736

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 3-benzoyl-4-oxo-4-phenylbutanoate (CID 10979354) is methyl 3-benzoyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 3-benzoyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 3-benzoyl-4-oxo-4-phenylbutanoate is COC(=O)CC(C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-benzoyl-4-oxo-4-phenylbutanoate?
The InChIKey is WACOQZARYMFXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-22-16(19)12-15(17(20)13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3.
What are the key properties of methyl 3-benzoyl-4-oxo-4-phenylbutanoate?
methyl 3-benzoyl-4-oxo-4-phenylbutanoate has a molecular weight of 296.32 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).