ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate

C19H18O4 — CID 2756667

IUPACethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O4/c1-3-23-19(22)17(13(2)20)18(21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3
InChIKeyFQLOASMOVXNUCJ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.30
Rot. Bonds6

About ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate

ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate (PubChem CID 2756667) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
PubChem CID2756667
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Nameethyl 3-oxo-2-(4-phenylbenzoyl)butanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O4/c1-3-23-19(22)17(13(2)20)18(21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3
InChIKeyFQLOASMOVXNUCJ-UHFFFAOYSA-N
XLogP3.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate 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

ethyl (2R)-2-[4-[(2R)-2-ethoxycarbonyl-3-oxobutanoyl]benzoyl]-3-oxobutanoate
CID 98056291
ethyl 2-(4-chlorobenzoyl)-3-oxobutanoate
CID 15047579
dimethyl 2-(4-phenylbenzoyl)propanedioate
CID 10852564
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-azulen-2-ylbenzoate
CID 122206706
ethyl (2R)-2-(2-fluorobenzoyl)-3-oxobutanoate
CID 98099859
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
diethyl 2,3-dihydroxybutanedioate;2-(4-methylbenzoyl)-3-(4-methylphenyl)-3-oxopropanoic acid
CID 175293907
ethyl 4-acetamido-2,2-dimethyl-5-oxo-5-(4-phenylphenyl)pentanoate
CID 162415591
methyl 3-methylimino-2-(4-phenylbenzoyl)butanoate
CID 89181751
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate (CID 2756667) is ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate is CCOC(=O)C(C(C)=O)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate?
The InChIKey is FQLOASMOVXNUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-23-19(22)17(13(2)20)18(21)16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate?
ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate has a molecular weight of 310.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(4-phenylbenzoyl)butanoate is sourced from PubChem (CID 2756667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).