ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate

C19H18F2O3 — CID 3074785

IUPACethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H18F2O3/c1-3-24-19(23)12(2)10-18(22)14-6-4-13(5-7-14)16-9-8-15(20)11-17(16)21/h4-9,11-12H,3,10H2,1-2H3
InChIKeyYZVMMWAGDJXLKK-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.40
Rot. Bonds6

About ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate

ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate (PubChem CID 3074785) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
PubChem CID3074785
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Nameethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C19H18F2O3/c1-3-24-19(23)12(2)10-18(22)14-6-4-13(5-7-14)16-9-8-15(20)11-17(16)21/h4-9,11-12H,3,10H2,1-2H3
InChIKeyYZVMMWAGDJXLKK-UHFFFAOYSA-N
XLogP4.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate (CID 3074785) is ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate is CCOC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The InChIKey is YZVMMWAGDJXLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-3-24-19(23)12(2)10-18(22)14-6-4-13(5-7-14)16-9-8-15(20)11-17(16)21/h4-9,11-12H,3,10H2,1-2H3.
What are the key properties of ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate has a molecular weight of 332.35 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 3074785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).