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

C21H22F2O3 — CID 3074786

IUPAC2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
SMILESCC(C)COC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O3/c1-13(2)12-26-21(25)14(3)10-20(24)16-6-4-15(5-7-16)18-9-8-17(22)11-19(18)23/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyUDCFMYVLHPUJNY-UHFFFAOYSA-N
MW360.40 g/mol
LogP5.04
Rot. Bonds7

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

2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate (PubChem CID 3074786) has the molecular formula C21H22F2O3 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
PubChem CID3074786
Molecular FormulaC21H22F2O3
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
SMILESCC(C)COC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H22F2O3/c1-13(2)12-26-21(25)14(3)10-20(24)16-6-4-15(5-7-16)18-9-8-17(22)11-19(18)23/h4-9,11,13-14H,10,12H2,1-3H3
InChIKeyUDCFMYVLHPUJNY-UHFFFAOYSA-N
XLogP5.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The IUPAC name of 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate (CID 3074786) is 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate is CC(C)COC(=O)C(C)CC(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
The InChIKey is UDCFMYVLHPUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O3/c1-13(2)12-26-21(25)14(3)10-20(24)16-6-4-15(5-7-16)18-9-8-17(22)11-19(18)23/h4-9,11,13-14H,10,12H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate?
2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate has a molecular weight of 360.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 3074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).