benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate

C23H24F2O3 — CID 139314643

IUPACbenzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate
SMILESO=C(OCc1ccccc1)[C@H](O)CCc1ccc(C2=CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H24F2O3/c24-23(25)14-12-20(13-15-23)19-9-6-17(7-10-19)8-11-21(26)22(27)28-16-18-4-2-1-3-5-18/h1-7,9-10,12,21,26H,8,11,13-16H2/t21-/m1/s1
InChIKeyWANVHMVWHFDFJF-OAQYLSRUSA-N
MW386.44 g/mol
LogP4.93
Rot. Bonds7

About benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate

benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate (PubChem CID 139314643) has the molecular formula C23H24F2O3 and a molecular weight of 386.44 g/mol. Its IUPAC name is benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate
PubChem CID139314643
Molecular FormulaC23H24F2O3
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namebenzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate
SMILESO=C(OCc1ccccc1)[C@H](O)CCc1ccc(C2=CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H24F2O3/c24-23(25)14-12-20(13-15-23)19-9-6-17(7-10-19)8-11-21(26)22(27)28-16-18-4-2-1-3-5-18/h1-7,9-10,12,21,26H,8,11,13-16H2/t21-/m1/s1
InChIKeyWANVHMVWHFDFJF-OAQYLSRUSA-N
XLogP4.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-2-hydroxybutanoate
CID 155282536
(2R)-1-[4-(4,4-difluorocyclohexen-1-yl)phenyl]propan-2-ol
CID 154020923
[(2R)-4-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-oxo-1-phenylmethoxybutan-2-yl] (2S)-4-fluoro-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155282657
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
benzyl (2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoate;(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-2-hydroxypropanoic acid;ethanethiol;methane
CID 159997336
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate?
The IUPAC name of benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate (CID 139314643) is benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate.
What is the SMILES notation for benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate?
The canonical SMILES for benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate is O=C(OCc1ccccc1)[C@H](O)CCc1ccc(C2=CCC(F)(F)CC2)cc1.
What is the InChIKey of benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate?
The InChIKey is WANVHMVWHFDFJF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24F2O3/c24-23(25)14-12-20(13-15-23)19-9-6-17(7-10-19)8-11-21(26)22(27)28-16-18-4-2-1-3-5-18/h1-7,9-10,12,21,26H,8,11,13-16H2/t21-/m1/s1.
What are the key properties of benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate?
benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate has a molecular weight of 386.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[4-(4,4-difluorocyclohexen-1-yl)phenyl]-2-hydroxybutanoate is sourced from PubChem (CID 139314643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).