methyl 2-(4-benzylphenyl)-4-oxobutanoate

C18H18O3 — CID 142839906

IUPACmethyl 2-(4-benzylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-21-18(20)17(11-12-19)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3
InChIKeyXLBANKOGRUAITF-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-(4-benzylphenyl)-4-oxobutanoate

methyl 2-(4-benzylphenyl)-4-oxobutanoate (PubChem CID 142839906) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-(4-benzylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-benzylphenyl)-4-oxobutanoate
PubChem CID142839906
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-(4-benzylphenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H18O3/c1-21-18(20)17(11-12-19)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3
InChIKeyXLBANKOGRUAITF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(4-benzylphenyl)-4-oxobutanoate 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 (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
acetyl 4-oxo-2-phenylbutaneperoxoate
CID 142664456
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 6-oxo-2,5-diphenylhexanoate
CID 175142316
methyl 2-(4-benzylphenoxy)but-3-enoate
CID 132597591
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 3-benzylsulfinyl-2-phenylpropanoate
CID 64558852
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-benzylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 2-(4-benzylphenyl)-4-oxobutanoate (CID 142839906) is methyl 2-(4-benzylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 2-(4-benzylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 2-(4-benzylphenyl)-4-oxobutanoate is COC(=O)C(CC=O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-(4-benzylphenyl)-4-oxobutanoate?
The InChIKey is XLBANKOGRUAITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-21-18(20)17(11-12-19)16-9-7-15(8-10-16)13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3.
What are the key properties of methyl 2-(4-benzylphenyl)-4-oxobutanoate?
methyl 2-(4-benzylphenyl)-4-oxobutanoate has a molecular weight of 282.34 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-benzylphenyl)-4-oxobutanoate is sourced from PubChem (CID 142839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).