methyl 4-oxo-2-phenacyl-4-phenylbutanoate

C19H18O4 — CID 919409

IUPACmethyl 4-oxo-2-phenacyl-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-23-19(22)16(12-17(20)14-8-4-2-5-9-14)13-18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyUZPNYAPYXULUSH-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.32
Rot. Bonds7

About methyl 4-oxo-2-phenacyl-4-phenylbutanoate

methyl 4-oxo-2-phenacyl-4-phenylbutanoate (PubChem CID 919409) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 4-oxo-2-phenacyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-phenacyl-4-phenylbutanoate
PubChem CID919409
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namemethyl 4-oxo-2-phenacyl-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-23-19(22)16(12-17(20)14-8-4-2-5-9-14)13-18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3
InChIKeyUZPNYAPYXULUSH-UHFFFAOYSA-N
XLogP3.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-phenacyl-4-phenylbutanoate?
The IUPAC name of methyl 4-oxo-2-phenacyl-4-phenylbutanoate (CID 919409) is methyl 4-oxo-2-phenacyl-4-phenylbutanoate.
What is the SMILES notation for methyl 4-oxo-2-phenacyl-4-phenylbutanoate?
The canonical SMILES for methyl 4-oxo-2-phenacyl-4-phenylbutanoate is COC(=O)C(CC(=O)c1ccccc1)CC(=O)c1ccccc1.
What is the InChIKey of methyl 4-oxo-2-phenacyl-4-phenylbutanoate?
The InChIKey is UZPNYAPYXULUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-23-19(22)16(12-17(20)14-8-4-2-5-9-14)13-18(21)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3.
What are the key properties of methyl 4-oxo-2-phenacyl-4-phenylbutanoate?
methyl 4-oxo-2-phenacyl-4-phenylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-2-phenacyl-4-phenylbutanoate is sourced from PubChem (CID 919409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).