methyl 6-oxo-2,5-diphenylhexanoate

C19H20O3 — CID 175142316

IUPACmethyl 6-oxo-2,5-diphenylhexanoate
SMILESCOC(=O)C(CCC(C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O3/c1-22-19(21)18(16-10-6-3-7-11-16)13-12-17(14-20)15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3
InChIKeyMWXLCEKNYNHTAI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.71
Rot. Bonds7

About methyl 6-oxo-2,5-diphenylhexanoate

methyl 6-oxo-2,5-diphenylhexanoate (PubChem CID 175142316) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 6-oxo-2,5-diphenylhexanoate.

Molecular Properties

Compound Namemethyl 6-oxo-2,5-diphenylhexanoate
PubChem CID175142316
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namemethyl 6-oxo-2,5-diphenylhexanoate
SMILESCOC(=O)C(CCC(C=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O3/c1-22-19(21)18(16-10-6-3-7-11-16)13-12-17(14-20)15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3
InChIKeyMWXLCEKNYNHTAI-UHFFFAOYSA-N
XLogP3.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-oxo-2,5-diphenylhexanoate 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-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 2-phenylheptanoate
CID 143443478
methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
methyl 5-oxo-2,7-diphenylheptanoate
CID 177492008
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
CID 163592213
CID 163592213
methyl 12-hydroxy-2-phenyloctadecanoate
CID 139643446
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2,5-diphenylhexanoate?
The IUPAC name of methyl 6-oxo-2,5-diphenylhexanoate (CID 175142316) is methyl 6-oxo-2,5-diphenylhexanoate.
What is the SMILES notation for methyl 6-oxo-2,5-diphenylhexanoate?
The canonical SMILES for methyl 6-oxo-2,5-diphenylhexanoate is COC(=O)C(CCC(C=O)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 6-oxo-2,5-diphenylhexanoate?
The InChIKey is MWXLCEKNYNHTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-22-19(21)18(16-10-6-3-7-11-16)13-12-17(14-20)15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3.
What are the key properties of methyl 6-oxo-2,5-diphenylhexanoate?
methyl 6-oxo-2,5-diphenylhexanoate has a molecular weight of 296.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2,5-diphenylhexanoate is sourced from PubChem (CID 175142316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).