ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate

C20H20O5 — CID 162399441

IUPACethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(OC(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O5/c1-3-24-20(23)18(22)19(25-14(2)21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3H2,1-2H3
InChIKeyUYTLKJVKQBPSGA-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.88
Rot. Bonds7

About ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate

ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate (PubChem CID 162399441) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate
PubChem CID162399441
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Nameethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate
SMILESCCOC(=O)C(=O)C(OC(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H20O5/c1-3-24-20(23)18(22)19(25-14(2)21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3H2,1-2H3
InChIKeyUYTLKJVKQBPSGA-UHFFFAOYSA-N
XLogP2.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 26436
Diethyl phenylmalonate
CID 66514
(-)-Menthyl phenylacetate
CID 9993505
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
Ethyl acetylphenylacetate
CID 95389
Ethyl diphenylacetate
CID 226748
5-(Biphenyl-4-yl)-3-methoxypentanoic acid
CID 45482998
2H-Pyran-2-acetic acid, tetrahydro-6-(10-phenyldecyl)-, methyl ester
CID 5273615
Ethyl beta-oxo-alpha-phenylbenzenebutanoate
CID 95325
1-Methylethyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 11139492
2-Phenylbutyric anhydride
CID 102641
Ethyl 3-oxo-4-phenyl-2-(propan-2-yl)butanoate
CID 10490780

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate?
The IUPAC name of ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate (CID 162399441) is ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate is CCOC(=O)C(=O)C(OC(C)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate?
The InChIKey is UYTLKJVKQBPSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-3-24-20(23)18(22)19(25-14(2)21)17(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,3H2,1-2H3.
What are the key properties of ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate?
ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate has a molecular weight of 340.38 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-oxo-4,4-diphenylbutanoate is sourced from PubChem (CID 162399441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).