propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate

C36H47FO7 — CID 158512337

IUPACpropyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
SMILESCCCOC(=O)Cc1ccc(C)cc1.CCCOC(=O)[C@@H](O)c1ccc(C)cc1.CCCOC(=O)[C@H](F)c1ccc(C)cc1
InChIInChI=1S/C12H15FO2.C12H16O3.C12H16O2/c2*1-3-8-15-12(14)11(13)10-6-4-9(2)5-7-10;1-3-8-14-12(13)9-11-6-4-10(2)5-7-11/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3;4-7H,3,8-9H2,1-2H3/t2*11-;/m10./s1
InChIKeyHLFGEWWIDIFLBH-SJNRJLCUSA-N
MW610.76 g/mol
LogP7.43
Rot. Bonds12

About propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate

propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate (PubChem CID 158512337) has the molecular formula C36H47FO7 and a molecular weight of 610.76 g/mol. Its IUPAC name is propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namepropyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
PubChem CID158512337
Molecular FormulaC36H47FO7
Molecular Weight610.76 g/mol
Exact Mass610.33
IUPAC Namepropyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate
SMILESCCCOC(=O)Cc1ccc(C)cc1.CCCOC(=O)[C@@H](O)c1ccc(C)cc1.CCCOC(=O)[C@H](F)c1ccc(C)cc1
InChIInChI=1S/C12H15FO2.C12H16O3.C12H16O2/c2*1-3-8-15-12(14)11(13)10-6-4-9(2)5-7-10;1-3-8-14-12(13)9-11-6-4-10(2)5-7-11/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3;4-7H,3,8-9H2,1-2H3/t2*11-;/m10./s1
InChIKeyHLFGEWWIDIFLBH-SJNRJLCUSA-N
XLogP7.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate with MolForge

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Related Compounds

ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195
propyl 3-hydroxy-3-(4-methylphenyl)propanoate
CID 73003884
ethyl 2-hydroxy-2-[4-(methylsulfonylmethyl)phenyl]acetate
CID 117433736
propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
CID 22283713
propyl 2-(4-butylphenyl)acetate
CID 112724824
ethyl 2-fluoro-2-(4-hydroxyphenyl)acetate
CID 105451309
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
propyl 2-[4-(2-aminopropan-2-yl)phenyl]acetate
CID 19429540
4-[2-(4-methylphenyl)acetyl]oxybutanoic acid
CID 126736407
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877

Frequently Asked Questions

What is the IUPAC name of propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate?
The IUPAC name of propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate (CID 158512337) is propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate?
The canonical SMILES for propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate is CCCOC(=O)Cc1ccc(C)cc1.CCCOC(=O)[C@@H](O)c1ccc(C)cc1.CCCOC(=O)[C@H](F)c1ccc(C)cc1.
What is the InChIKey of propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate?
The InChIKey is HLFGEWWIDIFLBH-SJNRJLCUSA-N. The full InChI is InChI=1S/C12H15FO2.C12H16O3.C12H16O2/c2*1-3-8-15-12(14)11(13)10-6-4-9(2)5-7-10;1-3-8-14-12(13)9-11-6-4-10(2)5-7-11/h4-7,11H,3,8H2,1-2H3;4-7,11,13H,3,8H2,1-2H3;4-7H,3,8-9H2,1-2H3/t2*11-;/m10./s1.
What are the key properties of propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate?
propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate has a molecular weight of 610.76 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R)-2-fluoro-2-(4-methylphenyl)acetate;propyl (2S)-2-hydroxy-2-(4-methylphenyl)acetate;propyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 158512337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).