(3-methoxy-3-oxo-2-phenylpropyl) benzoate

C17H16O4 — CID 127030953

IUPAC(3-methoxy-3-oxo-2-phenylpropyl) benzoate
SMILESCOC(=O)C(COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O4/c1-20-17(19)15(13-8-4-2-5-9-13)12-21-16(18)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyZGURFJGJYHKCGH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.80
Rot. Bonds5

About (3-methoxy-3-oxo-2-phenylpropyl) benzoate

(3-methoxy-3-oxo-2-phenylpropyl) benzoate (PubChem CID 127030953) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3-methoxy-3-oxo-2-phenylpropyl) benzoate.

Molecular Properties

Compound Name(3-methoxy-3-oxo-2-phenylpropyl) benzoate
PubChem CID127030953
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name(3-methoxy-3-oxo-2-phenylpropyl) benzoate
SMILESCOC(=O)C(COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O4/c1-20-17(19)15(13-8-4-2-5-9-13)12-21-16(18)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyZGURFJGJYHKCGH-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxo-2-phenylpropyl) benzoate?
The IUPAC name of (3-methoxy-3-oxo-2-phenylpropyl) benzoate (CID 127030953) is (3-methoxy-3-oxo-2-phenylpropyl) benzoate.
What is the SMILES notation for (3-methoxy-3-oxo-2-phenylpropyl) benzoate?
The canonical SMILES for (3-methoxy-3-oxo-2-phenylpropyl) benzoate is COC(=O)C(COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3-methoxy-3-oxo-2-phenylpropyl) benzoate?
The InChIKey is ZGURFJGJYHKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-17(19)15(13-8-4-2-5-9-13)12-21-16(18)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3.
What are the key properties of (3-methoxy-3-oxo-2-phenylpropyl) benzoate?
(3-methoxy-3-oxo-2-phenylpropyl) benzoate has a molecular weight of 284.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxo-2-phenylpropyl) benzoate is sourced from PubChem (CID 127030953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).