[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate

C16H16O2 — CID 101095901

IUPAC[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)C(C)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C16H16O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/i2D,4D,5D,8D,9D,12D2
InChIKeyYVYHORGNKSXSRV-WLSDRBGBSA-N
MW247.34 g/mol
LogP3.53
Rot. Bonds4

About [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate

[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate (PubChem CID 101095901) has the molecular formula C16H16O2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate.

Molecular Properties

Compound Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate
PubChem CID101095901
Molecular FormulaC16H16O2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)C(C)c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C16H16O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/i2D,4D,5D,8D,9D,12D2
InChIKeyYVYHORGNKSXSRV-WLSDRBGBSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate?
The IUPAC name of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate (CID 101095901) is [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate.
What is the SMILES notation for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate?
The canonical SMILES for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate is [2H]c1c([2H])c([2H])c(C([2H])([2H])OC(=O)C(C)c2ccccc2)c([2H])c1[2H].
What is the InChIKey of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate?
The InChIKey is YVYHORGNKSXSRV-WLSDRBGBSA-N. The full InChI is InChI=1S/C16H16O2/c1-13(15-10-6-3-7-11-15)16(17)18-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3/i2D,4D,5D,8D,9D,12D2.
What are the key properties of [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate?
[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate has a molecular weight of 247.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl] 2-phenylpropanoate is sourced from PubChem (CID 101095901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).