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

C16H14O3 — CID 2756711

IUPACmethyl 3-oxo-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-19-16(18)11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyTYIZFWZJRSSQBB-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.10
Rot. Bonds4

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

methyl 3-oxo-3-(4-phenylphenyl)propanoate (PubChem CID 2756711) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-oxo-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-(4-phenylphenyl)propanoate
PubChem CID2756711
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Namemethyl 3-oxo-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H14O3/c1-19-16(18)11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyTYIZFWZJRSSQBB-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.10
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 methyl 3-oxo-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-oxo-3-(4-phenylphenyl)propanoate (CID 2756711) is methyl 3-oxo-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-oxo-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-oxo-3-(4-phenylphenyl)propanoate is COC(=O)CC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-oxo-3-(4-phenylphenyl)propanoate?
The InChIKey is TYIZFWZJRSSQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-19-16(18)11-15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of methyl 3-oxo-3-(4-phenylphenyl)propanoate?
methyl 3-oxo-3-(4-phenylphenyl)propanoate has a molecular weight of 254.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 2756711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).