phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate

C26H18O4Se2 — CID 155557367

IUPACphenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C26H18O4Se2/c27-25(29-19-11-3-1-4-12-19)21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)26(28)30-20-13-5-2-6-14-20/h1-18H
InChIKeyDEVNOZJAGASCKG-UHFFFAOYSA-N
MW552.35 g/mol
LogP3.40
Rot. Bonds7

About phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate

phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate (PubChem CID 155557367) has the molecular formula C26H18O4Se2 and a molecular weight of 552.35 g/mol. Its IUPAC name is phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate.

Molecular Properties

Compound Namephenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate
PubChem CID155557367
Molecular FormulaC26H18O4Se2
Molecular Weight552.35 g/mol
Exact Mass553.95
IUPAC Namephenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C26H18O4Se2/c27-25(29-19-11-3-1-4-12-19)21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)26(28)30-20-13-5-2-6-14-20/h1-18H
InChIKeyDEVNOZJAGASCKG-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate?
The IUPAC name of phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate (CID 155557367) is phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate.
What is the SMILES notation for phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate?
The canonical SMILES for phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate is O=C(Oc1ccccc1)c1ccccc1[Se][Se]c1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate?
The InChIKey is DEVNOZJAGASCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O4Se2/c27-25(29-19-11-3-1-4-12-19)21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)26(28)30-20-13-5-2-6-14-20/h1-18H.
What are the key properties of phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate?
phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate has a molecular weight of 552.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2-phenoxycarbonylphenyl)diselanyl]benzoate is sourced from PubChem (CID 155557367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).