3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate

C19H18O2Se — CID 162397607

IUPAC3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
SMILESCc1cc(C)c([Se]C#CCOC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H18O2Se/c1-14-12-15(2)18(16(3)13-14)22-11-7-10-21-19(20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,10H2,1-3H3
InChIKeyHMDOKJAFKZHMSA-UHFFFAOYSA-N
MW357.31 g/mol
LogP2.76
Rot. Bonds3

About 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate

3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate (PubChem CID 162397607) has the molecular formula C19H18O2Se and a molecular weight of 357.31 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
PubChem CID162397607
Molecular FormulaC19H18O2Se
Molecular Weight357.31 g/mol
Exact Mass358.05
IUPAC Name3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate
SMILESCc1cc(C)c([Se]C#CCOC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H18O2Se/c1-14-12-15(2)18(16(3)13-14)22-11-7-10-21-19(20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,10H2,1-3H3
InChIKeyHMDOKJAFKZHMSA-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)selanylprop-2-ynyl benzoate
CID 162397569
3-[3-(trifluoromethyl)phenyl]selanylprop-2-ynyl benzoate
CID 162397570
3-(2-methoxyphenyl)prop-2-ynyl benzoate
CID 162397532
methyl 4-(3-benzoyloxyprop-1-ynyl)-2-hydroxybenzoate
CID 132505605
2-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxyethyl benzoate
CID 90415182
ethyl benzoate;toluene
CID 23150750
CID 158970570
CID 158970570
(4-methylphenyl)sulfanylmethyl benzoate
CID 90458733
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453
[2,3-dimethyl-4-[2-oxo-2-(2,4,6-trimethylphenyl)acetyl]oxybutyl] benzoate
CID 90415366
3-benzoyloxy-5-methylbenzoic acid
CID 54219565
benzoyl 2,5-dimethylbenzoate
CID 87941827

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate?
The IUPAC name of 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate (CID 162397607) is 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate is Cc1cc(C)c([Se]C#CCOC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate?
The InChIKey is HMDOKJAFKZHMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2Se/c1-14-12-15(2)18(16(3)13-14)22-11-7-10-21-19(20)17-8-5-4-6-9-17/h4-6,8-9,12-13H,10H2,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate?
3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate has a molecular weight of 357.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)selanylprop-2-ynyl benzoate is sourced from PubChem (CID 162397607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).