[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate

C24H32O2 — CID 25266136

IUPAC[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
SMILES[2H][C@@H](Cc1ccccc1)OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C24H32O2/c1-16(2)20-14-21(17(3)4)23(22(15-20)18(5)6)24(25)26-13-12-19-10-8-7-9-11-19/h7-11,14-18H,12-13H2,1-6H3/i13D/t13-/m0/s1
InChIKeyXUJAKENYCWDKCU-GFAIVKHWSA-N
MW353.52 g/mol
LogP6.46
Rot. Bonds7

About [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate

[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 25266136) has the molecular formula C24H32O2 and a molecular weight of 353.52 g/mol. Its IUPAC name is [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
PubChem CID25266136
Molecular FormulaC24H32O2
Molecular Weight353.52 g/mol
Exact Mass353.25
IUPAC Name[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
SMILES[2H][C@@H](Cc1ccccc1)OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C24H32O2/c1-16(2)20-14-21(17(3)4)23(22(15-20)18(5)6)24(25)26-13-12-19-10-8-7-9-11-19/h7-11,14-18H,12-13H2,1-6H3/i13D/t13-/m0/s1
InChIKeyXUJAKENYCWDKCU-GFAIVKHWSA-N
XLogP6.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate with MolForge

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Related Compounds

(2-hydroxy-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
[(4E)-4-benzylidene-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,4,6-tri(propan-2-yl)benzoate
CID 25053718
benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
CID 91593273
[(Z)-3-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]prop-2-enyl] benzoate
CID 135062656
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
methyl 2-methyl-3-phenylpropanoate
CID 11105919
S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate
CID 12820140
2-[1-[(Z)-3-phenylprop-1-enoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 135061019
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 85161066
ethylbenzene;methyl 2-methylpropanoate
CID 139213498

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate (CID 25266136) is [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate is [2H][C@@H](Cc1ccccc1)OC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is XUJAKENYCWDKCU-GFAIVKHWSA-N. The full InChI is InChI=1S/C24H32O2/c1-16(2)20-14-21(17(3)4)23(22(15-20)18(5)6)24(25)26-13-12-19-10-8-7-9-11-19/h7-11,14-18H,12-13H2,1-6H3/i13D/t13-/m0/s1.
What are the key properties of [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate?
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 353.52 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 25266136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).