methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate

C13H14F2O4 — CID 15828587

IUPACmethyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate
SMILESCOC(=O)C(OC)C(F)(F)C(=O)Cc1ccccc1
InChIInChI=1S/C13H14F2O4/c1-18-11(12(17)19-2)13(14,15)10(16)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyHWGOHXYPFANCFY-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.62
Rot. Bonds6

About methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate

methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate (PubChem CID 15828587) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate
PubChem CID15828587
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate
SMILESCOC(=O)C(OC)C(F)(F)C(=O)Cc1ccccc1
InChIInChI=1S/C13H14F2O4/c1-18-11(12(17)19-2)13(14,15)10(16)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyHWGOHXYPFANCFY-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Methyl 3-fluoro-2-oxo-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate?
The IUPAC name of methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate (CID 15828587) is methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate is COC(=O)C(OC)C(F)(F)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate?
The InChIKey is HWGOHXYPFANCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-18-11(12(17)19-2)13(14,15)10(16)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3.
What are the key properties of methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate?
methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate has a molecular weight of 272.25 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methoxy-4-oxo-5-phenylpentanoate is sourced from PubChem (CID 15828587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).