ethyl 3-oxo-3-(4-phenylphenyl)propanoate

C17H16O3 — CID 2756708

IUPACethyl 3-oxo-3-(4-phenylphenyl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-2-20-17(19)12-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyMJCRLYUYIXGGAX-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.49
Rot. Bonds5

About ethyl 3-oxo-3-(4-phenylphenyl)propanoate

ethyl 3-oxo-3-(4-phenylphenyl)propanoate (PubChem CID 2756708) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(4-phenylphenyl)propanoate
PubChem CID2756708
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Nameethyl 3-oxo-3-(4-phenylphenyl)propanoate
SMILESCCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H16O3/c1-2-20-17(19)12-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3
InChIKeyMJCRLYUYIXGGAX-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(4-phenylphenyl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(4-phenylphenyl)propanoate (CID 2756708) is ethyl 3-oxo-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(4-phenylphenyl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(4-phenylphenyl)propanoate is CCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-oxo-3-(4-phenylphenyl)propanoate?
The InChIKey is MJCRLYUYIXGGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-2-20-17(19)12-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 3-oxo-3-(4-phenylphenyl)propanoate?
ethyl 3-oxo-3-(4-phenylphenyl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 2756708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).