methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate

C13H13F3O4 — CID 11289262

IUPACmethyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate
SMILESCCOC(c1ccc(F)cc1)C(F)(F)C(=O)C(=O)OC
InChIInChI=1S/C13H13F3O4/c1-3-20-11(8-4-6-9(14)7-5-8)13(15,16)10(17)12(18)19-2/h4-7,11H,3H2,1-2H3
InChIKeyDVMPRPWWMBXBAA-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.28
Rot. Bonds6

About methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate

methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate (PubChem CID 11289262) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate
PubChem CID11289262
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Namemethyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate
SMILESCCOC(c1ccc(F)cc1)C(F)(F)C(=O)C(=O)OC
InChIInChI=1S/C13H13F3O4/c1-3-20-11(8-4-6-9(14)7-5-8)13(15,16)10(17)12(18)19-2/h4-7,11H,3H2,1-2H3
InChIKeyDVMPRPWWMBXBAA-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate?
The IUPAC name of methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate (CID 11289262) is methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate.
What is the SMILES notation for methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate?
The canonical SMILES for methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate is CCOC(c1ccc(F)cc1)C(F)(F)C(=O)C(=O)OC.
What is the InChIKey of methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate?
The InChIKey is DVMPRPWWMBXBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-20-11(8-4-6-9(14)7-5-8)13(15,16)10(17)12(18)19-2/h4-7,11H,3H2,1-2H3.
What are the key properties of methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate?
methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate has a molecular weight of 290.24 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-3,3-difluoro-4-(4-fluorophenyl)-2-oxobutanoate is sourced from PubChem (CID 11289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).