methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate

C17H16O4 — CID 138966746

IUPACmethyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate
SMILESCOC(=O)C(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O4/c1-20-17(19)16(15(18)14-10-6-3-7-11-14)21-12-13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
InChIKeySOONKRRJOUDOFP-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.63
Rot. Bonds6

About methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate

methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate (PubChem CID 138966746) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate
PubChem CID138966746
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate
SMILESCOC(=O)C(OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C17H16O4/c1-20-17(19)16(15(18)14-10-6-3-7-11-14)21-12-13-8-4-2-5-9-13/h2-11,16H,12H2,1H3
InChIKeySOONKRRJOUDOFP-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-2-phenylmethoxypropanoate?
The IUPAC name of methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate (CID 138966746) is methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate.
What is the SMILES notation for methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate?
The canonical SMILES for methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate is COC(=O)C(OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate?
The InChIKey is SOONKRRJOUDOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-17(19)16(15(18)14-10-6-3-7-11-14)21-12-13-8-4-2-5-9-13/h2-11,16H,12H2,1H3.
What are the key properties of methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate?
methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate has a molecular weight of 284.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-phenyl-2-phenylmethoxypropanoate is sourced from PubChem (CID 138966746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).