diphenylthallanyl 2-methylpropanoate

C16H17O2Tl — CID 16704178

IUPACdiphenylthallanyl 2-methylpropanoate
SMILESCC(C)C(=O)O[Tl](c1ccccc1)c1ccccc1
InChIInChI=1S/2C6H5.C4H8O2.Tl/c2*1-2-4-6-5-3-1;1-3(2)4(5)6;/h2*1-5H;3H,1-2H3,(H,5,6);/q;;;+1/p-1
InChIKeyCXMVBCWKACFVNH-UHFFFAOYSA-M
MW445.69 g/mol
LogP1.99
Rot. Bonds4

About diphenylthallanyl 2-methylpropanoate

diphenylthallanyl 2-methylpropanoate (PubChem CID 16704178) has the molecular formula C16H17O2Tl and a molecular weight of 445.69 g/mol. Its IUPAC name is diphenylthallanyl 2-methylpropanoate.

Molecular Properties

Compound Namediphenylthallanyl 2-methylpropanoate
PubChem CID16704178
Molecular FormulaC16H17O2Tl
Molecular Weight445.69 g/mol
Exact Mass446.10
IUPAC Namediphenylthallanyl 2-methylpropanoate
SMILESCC(C)C(=O)O[Tl](c1ccccc1)c1ccccc1
InChIInChI=1S/2C6H5.C4H8O2.Tl/c2*1-2-4-6-5-3-1;1-3(2)4(5)6;/h2*1-5H;3H,1-2H3,(H,5,6);/q;;;+1/p-1
InChIKeyCXMVBCWKACFVNH-UHFFFAOYSA-M
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

anisole;ethyl 2-methylpropanoate
CID 177064087
2-phenylpropyl 2-methylpropanoate
CID 576240
benzenecarbonothioyloxymethyl 2-methylpropanoate
CID 139615023
(tetraphenyl-λ5-phosphanyl) 2-methylpropanoate
CID 170620114
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
2-anilinoethyl 2-methylpropanoate
CID 20975992
2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
2,4-dimethylpentan-3-one;toluene
CID 68919843
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
ethylbenzene;methyl 2-methylpropanoate
CID 139213498

Frequently Asked Questions

What is the IUPAC name of diphenylthallanyl 2-methylpropanoate?
The IUPAC name of diphenylthallanyl 2-methylpropanoate (CID 16704178) is diphenylthallanyl 2-methylpropanoate.
What is the SMILES notation for diphenylthallanyl 2-methylpropanoate?
The canonical SMILES for diphenylthallanyl 2-methylpropanoate is CC(C)C(=O)O[Tl](c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylthallanyl 2-methylpropanoate?
The InChIKey is CXMVBCWKACFVNH-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H5.C4H8O2.Tl/c2*1-2-4-6-5-3-1;1-3(2)4(5)6;/h2*1-5H;3H,1-2H3,(H,5,6);/q;;;+1/p-1.
What are the key properties of diphenylthallanyl 2-methylpropanoate?
diphenylthallanyl 2-methylpropanoate has a molecular weight of 445.69 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylthallanyl 2-methylpropanoate is sourced from PubChem (CID 16704178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).