[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate

C17H15FO3 — CID 40728613

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyJMFDECOPQYMWHG-GFCCVEGCSA-N
MW286.30 g/mol
LogP3.56
Rot. Bonds4

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate (PubChem CID 40728613) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
PubChem CID40728613
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,1-2H3/t12-/m1/s1
InChIKeyJMFDECOPQYMWHG-GFCCVEGCSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-aminobenzoate
CID 51980309
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 18171371
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 2603479
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 24686842
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1217838
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate (CID 40728613) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate is Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate?
The InChIKey is JMFDECOPQYMWHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15FO3/c1-11-3-5-13(6-4-11)16(19)12(2)21-17(20)14-7-9-15(18)10-8-14/h3-10,12H,1-2H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate has a molecular weight of 286.30 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 40728613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).