methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate

C22H20O2Se — CID 58304362

IUPACmethyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate
SMILESCOC(=O)c1c(C)cc(-c2ccccc2)cc1C[Se]c1ccccc1
InChIInChI=1S/C22H20O2Se/c1-16-13-18(17-9-5-3-6-10-17)14-19(21(16)22(23)24-2)15-25-20-11-7-4-8-12-20/h3-14H,15H2,1-2H3
InChIKeyVJDMHJZNOUYFOT-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.98
Rot. Bonds5

About methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate

methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate (PubChem CID 58304362) has the molecular formula C22H20O2Se and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate
PubChem CID58304362
Molecular FormulaC22H20O2Se
Molecular Weight395.36 g/mol
Exact Mass396.06
IUPAC Namemethyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate
SMILESCOC(=O)c1c(C)cc(-c2ccccc2)cc1C[Se]c1ccccc1
InChIInChI=1S/C22H20O2Se/c1-16-13-18(17-9-5-3-6-10-17)14-19(21(16)22(23)24-2)15-25-20-11-7-4-8-12-20/h3-14H,15H2,1-2H3
InChIKeyVJDMHJZNOUYFOT-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate?
The IUPAC name of methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate (CID 58304362) is methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate.
What is the SMILES notation for methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate?
The canonical SMILES for methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate is COC(=O)c1c(C)cc(-c2ccccc2)cc1C[Se]c1ccccc1.
What is the InChIKey of methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate?
The InChIKey is VJDMHJZNOUYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2Se/c1-16-13-18(17-9-5-3-6-10-17)14-19(21(16)22(23)24-2)15-25-20-11-7-4-8-12-20/h3-14H,15H2,1-2H3.
What are the key properties of methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate?
methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate has a molecular weight of 395.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-phenyl-6-(phenylselanylmethyl)benzoate is sourced from PubChem (CID 58304362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).